1.0 2019-10-15 19:47:18 UTC 2025-11-19 03:06:39 UTC FDB093588 1-Methylhistidine C7H11N3O2 169.1811 169.085126611 2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid hydrate 4-methyl-histidine hydrate [H][C@](N)(CC1=CN(C)C=N1)C(O)=O InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives N-substituted imidazoles Organic oxides Organopnictogen compounds Alpha-amino acid Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative L-alpha-amino acid Monocarboxylic acid or derivatives N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine L-histidine derivative non-proteinogenic L-alpha-amino acid logp -2.95 ALOGPS logs -1.39 ALOGPS solubility 6.93e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 1.96 ChemAxon pka_strongest_basic 9.25 ChemAxon iupac 2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid hydrate ChemAxon average_mass 169.1811 ChemAxon mono_mass 169.085126611 ChemAxon smiles [H][C@](N)(CC1=CN(C)C=N1)C(O)=O ChemAxon formula C7H11N3O2 ChemAxon inchi InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 ChemAxon inchikey BRMWTNUJHUMWMS-LURJTMIESA-N ChemAxon polar_surface_area 81.14 ChemAxon refractivity 42.39 ChemAxon polarizability 17.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Metabolism and Physiological Effects of Beta-Alanine SMP0126732 Metabolism and Physiological Effects of 1-Methylhistidine SMP0126760 Metabolism and Physiological Effects of N-Acetyl-1-Methylhistidine SMP0126802 Specdb::NmrTwoD 915 Specdb::MsIr 79 Specdb::MsIr 80 Specdb::MsIr 81 Specdb::CMs 1469 Specdb::CMs 1755 Specdb::CMs 7663 Specdb::CMs 30940 Specdb::CMs 30941 Specdb::CMs 37237 Specdb::CMs 166679 Specdb::CMs 1032476 Specdb::CMs 1032478 Specdb::CMs 1032480 Specdb::NmrOneD 1022 Specdb::NmrOneD 5292 Specdb::NmrOneD 5293 Specdb::NmrOneD 5294 Specdb::NmrOneD 5295 Specdb::NmrOneD 5296 Specdb::NmrOneD 5297 Specdb::NmrOneD 5298 Specdb::NmrOneD 5299 Specdb::NmrOneD 5300 Specdb::NmrOneD 5301 Specdb::NmrOneD 5302 Specdb::NmrOneD 5303 Specdb::NmrOneD 5304 Specdb::NmrOneD 5305 Specdb::NmrOneD 5306 Specdb::NmrOneD 5307 Specdb::NmrOneD 5308 Specdb::NmrOneD 5309 Specdb::NmrOneD 5310 Specdb::NmrOneD 5311 Specdb::MsMs 1 Specdb::MsMs 2 Specdb::MsMs 3 Specdb::MsMs 255159 Specdb::MsMs 255160 Specdb::MsMs 255161 Specdb::MsMs 275100 Specdb::MsMs 275101 Specdb::MsMs 275102 Specdb::MsMs 2346413 Specdb::MsMs 2346414 Specdb::MsMs 2346415 Specdb::MsMs 2593057 Specdb::MsMs 2593058 Specdb::MsMs 2593059 HMDB0000001 FOBI:030689 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823