1.0 2010-04-08 22:07:35 UTC 2025-11-18 23:04:45 UTC FDB007390 Dechlorodiazepam Dechlorodiazepam, also known as bda 250, is a member of the class of compounds known as 1,4-benzodiazepines. 1,4-benzodiazepines are organic compounds containing a benzene ring fused to a 1,4-azepine. Dechlorodiazepam is practically insoluble (in water) and a strong basic compound (based on its pKa). Dechlorodiazepam can be found in common wheat, which makes dechlorodiazepam a potential biomarker for the consumption of this food product. C16H14N2O 250.2952 250.11061308 1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CN1C2=C(C=CC=C2)C(=NCC1=O)C1=CC=CC=C1 InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3 PLZWYQYDWCXHTF-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. 1,4-benzodiazepines Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines Aromatic heteropolycyclic compounds Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Hydrocarbon derivatives Ketimines Lactams Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Tertiary carboxylic acid amides 1,4-benzodiazepine Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Imine Ketimine Lactam Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Tertiary carboxylic acid amide logp 1.98 ALOGPS logs -3.77 ALOGPS solubility 4.28e-02 g/l ALOGPS logp 2.47 ChemAxon pka_strongest_basic 3.58 ChemAxon iupac 1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one ChemAxon average_mass 250.2952 ChemAxon mono_mass 250.11061308 ChemAxon smiles CN1C2=C(C=CC=C2)C(=NCC1=O)C1=CC=CC=C1 ChemAxon formula C16H14N2O ChemAxon inchi InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3 ChemAxon inchikey PLZWYQYDWCXHTF-UHFFFAOYSA-N ChemAxon polar_surface_area 32.67 ChemAxon refractivity 75.01 ChemAxon polarizability 27.09 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82728 Specdb::MsMs 82729 Specdb::MsMs 82730 Specdb::MsMs 144171 Specdb::MsMs 144172 Specdb::MsMs 144173 Specdb::MsMs 3603977 Specdb::MsMs 3603978 Specdb::MsMs 3603979 Specdb::MsMs 3603980 Specdb::MsMs 3603981 Specdb::MsMs 3603982 Common wheat Type 1 specific Triticum aestivum 4565