Showing Compound Ranitidine (FDB022747)

Record Information

Version

1.0

Creation date

2011-09-21 00:19:00 UTC

Update date

2018-05-28 18:33:54 UTC

Primary ID

FDB022747

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ranitidine

Description

A non-imidazole blocker of those histamine receptors that mediate gastric secretion (H2 receptors). It is used to treat gastrointestinal ulcers. -- Pubchem; Ranitidine is a histamine H2-receptor antagonist that inhibits stomach acid production, and commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD). It is currently marketed by GlaxoSmithKline under the trade name Zantac. -- Wikipedia [HMDB]

CAS Number

66357-59-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Ranitidina	ChEBI
Ranitidinum	ChEBI
2-(Benzhydryloxy)-N,N-dimethylethylamine	HMDB
2-Diphenylmethoxy-N,N-demthylethanamine	HMDB
alpha-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
beta-Dimethylaminoethanol diphenylmethyl ether	HMDB
beta-Dimethylaminoethyl benzhydryl ether	HMDB
Difenhidramina	HMDB
Diphenhydraminum	HMDB
N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine	HMDB
O-Benzhydryldimethylaminoethanol	HMDB
Restamin	HMDB
a-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
Α-(2-dimethylaminoethoxy)diphenylmethane	HMDB
b-Dimethylaminoethanol diphenylmethyl ether	HMDB
Β-dimethylaminoethanol diphenylmethyl ether	HMDB
b-Dimethylaminoethyl benzhydryl ether	HMDB
Β-dimethylaminoethyl benzhydryl ether	HMDB
Benadryl	HMDB
Dobacen	HMDB
Bendylate	HMDB
Dimedrolum	HMDB
Alledryl	HMDB
Allergan	HMDB
Allergina	HMDB
Benzantin	HMDB
Difenhydramine	HMDB
Dimedrol	HMDB
Dimethylamine benzhydryl ester	HMDB
Diphamine	HMDB
Diphantine	HMDB
Allerdryl	HMDB
Benzhydramine	HMDB
Benhydramin	HMDB
Diphenhydramine citrate (1:1)	HMDB
Diphenylhydramine	HMDB
2-Diphenylmethoxy-N,N-dimethylethylamine	HMDB
Benylin	HMDB
Diphenylhydramin	HMDB
Citrate, diphenhydramine	HMDB
Diphenhydramine citrate	HMDB
Diphenhydramine hydrochloride	HMDB
Dormin	HMDB
Hydrochloride, diphenhydramine	HMDB
Achedos	HMDB
Acidex	HMDB
Atural	HMDB
Axoban	HMDB
Coralen	HMDB
Curan	HMDB
Duractin	HMDB
Ezopta	HMDB
Gastrial	HMDB
Gastrosedol	HMDB
Istomar	HMDB
Logast	HMDB
Mauran	HMDB
Microtid	HMDB
Ptinolin	HMDB
Quantor	HMDB
Quicran	HMDB
Radinat	HMDB
Randin	HMDB
Ranidine	HMDB
Ranin	HMDB
Raniogas	HMDB
Ranisen	HMDB
Raniter	HMDB
Ranitidine (form I and form II)	HMDB
Ranitidine base	HMDB
Ranitidine HCL 1/2 type	HMDB
Ranitiget	HMDB
Rantacid	HMDB
Rantidine	HMDB
Ratic	HMDB
Raticina	HMDB
RND	HMDB
Sampep	HMDB
Taural	HMDB
Ul-pep	HMDB
Ulceranin	HMDB
Urantac	HMDB
Verlost	HMDB
Vesyca	HMDB
Vizerul	HMDB
Weichilin	HMDB
Weidos	HMDB
Xanidine	HMDB
Zantab	HMDB
ZANTAC	HMDB
Zantadin	HMDB
Hydrochloride, ranitidine	HMDB
Ranitidin	HMDB
Biotidin	HMDB
Ranitidine hydrochloride	HMDB
Sostril	HMDB
N (2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine	HMDB
Zantic	HMDB
(e)-Ranitidine	HMDB
Ranitidine	HMDB
acidex	hmdb
Ranitidina [INN-Spanish]	hmdb
Ranitidine (Form I And Form Ii)	hmdb
Ranitidine [USAN:BAN:INN]	hmdb
Ranitidine Base	hmdb
Ranitidine HCL 1/2 Type	hmdb
Ranitidinum [INN-Latin]	hmdb
Ul-Pep	hmdb
Zantac (TN)	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	94.15 m³·mol⁻¹	ChemAxon
Polarizability	33.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H22N4O3S

IUPAC name

dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

InChI Identifier

InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

InChI Key

VMXUWOKSQNHOCA-UKTHLTGXSA-N

Isomeric SMILES

CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

Average Molecular Weight

314.404

Monoisotopic Molecular Weight

314.14126128

Classification

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Furan
Heteroaromatic compound
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Secondary aliphatic amine
Organic oxoazanium
Secondary amine
Thioether
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic zwitterion
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:8776 )
tertiary amino compound (CHEBI:8776 )
furans (CHEBI:8776 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Blood

Role

Industrial application:

Drug

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ranitidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000l-4920000000-0ff56d86c0b8ad4464b8	Spectrum
Predicted GC-MS	Ranitidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01ot-7906000000-d0c73cd55f0c88b5292c	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004j-2900000000-72810aa2bdb337010c71	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0f92-3900000000-4984706aec6a10a3a701	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0009000000-3a9ffadb8ced05c4f2f1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-006x-0900000000-26410712c1d9fca3970f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-02ml-0900000000-b8d8d8a38eb5ff79811d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-03di-2900000000-417be0cb4c8a324c3ae4	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-03di-5900000000-ca80edf051507a622e91	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-014i-0009000000-e8f56e6282043759674e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00vi-0933000000-aaee0f5a149286ba8834	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0059-1900000000-52e4e1bcfef85a6bafea	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0faj-2900000000-e412e77b79750d8bb513	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0uea-4900000000-76d786153c89ecf65f8c	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00fr-0930000000-01f54848489d6a7b4da4	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00di-0970000000-49b8e0b710b97f5d5da6	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00kf-0900000000-cf634d229fba340e6e3b	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-001i-0900000000-09008c251fc8dd33b8bf	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00e9-4900000000-350ded3a1f334f8103b1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-052f-0900000000-14196f34248aa3cac7fc	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0f79-0900000000-0a386c1d346e41534469	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0udi-0900000000-4296a8171c03e3b2b689	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-8f1190f23bd90f0c3b38	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1549000000-af62393506f3591718fb	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-5900000000-95db7e388662e86b0520	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1109000000-0f5426155ce76257c4a2	2017-07-26	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum