1.0 2016-09-30 22:40:20 UTC 2020-05-11 20:55:23 UTC BMDB0001046 BMDB01046 Cotinine Cotinine(15% OF the dose) (-)-Cotinine (S)-(-)-Cotinine (S)-Cotinine Cotinina Cotininum S-(-)-Cotinine C10H12N2O 176.2151 176.094963016 1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one (-)-cotinine 486-56-6 CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 UIKROCXWUNQSPJ-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines Alkaloids and derivatives Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidine-2-ones Tertiary carboxylic acid amides 2-pyrrolidone Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Lactam N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds a small molecule Solid melting_point 41 °C logp 0.07 LI,NY & GORROD,JW (1992) logp 0.39 ALOGPS logs -0.18 ALOGPS logp 0.21 ChemAxon pka_strongest_basic 4.79 ChemAxon iupac 1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one ChemAxon average_mass 176.2151 ChemAxon mono_mass 176.094963016 ChemAxon smiles CN1C(CCC1=O)C1=CN=CC=C1 ChemAxon formula C10H12N2O ChemAxon inchi InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 ChemAxon inchikey UIKROCXWUNQSPJ-UHFFFAOYSA-N ChemAxon polar_surface_area 33.2 ChemAxon refractivity 49.28 ChemAxon polarizability 18.57 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 492 Specdb::MsIr 1048 Specdb::MsIr 1049 Specdb::NmrTwoD 1576 Specdb::CMs 12886 Specdb::CMs 27527 Specdb::CMs 27592 Specdb::CMs 99643 Specdb::CMs 99644 Specdb::CMs 136248 Specdb::CMs 143982 Specdb::MsMs 1397 Specdb::MsMs 1398 Specdb::MsMs 1399 Specdb::MsMs 5035 Specdb::MsMs 5036 Specdb::MsMs 8324 Specdb::MsMs 8325 Specdb::MsMs 8326 Specdb::MsMs 14996 Specdb::MsMs 14997 Specdb::MsMs 14998 Specdb::MsMs 449466 Specdb::MsMs 449468 Specdb::MsMs 452297 Specdb::MsMs 452421 Specdb::MsMs 2236243 Specdb::MsMs 2237155 Specdb::MsMs 2239185 Specdb::MsMs 2240403 Specdb::MsMs 2241321 Specdb::MsMs 2242420 Specdb::MsMs 2243416 Specdb::MsMs 2282269 Specdb::MsMs 2282270 Specdb::MsMs 2282271 Specdb::NmrOneD 1635 Specdb::NmrOneD 8342 Specdb::NmrOneD 8343 Specdb::NmrOneD 8344 Specdb::NmrOneD 8345 Specdb::NmrOneD 8346 Specdb::NmrOneD 8347 Specdb::NmrOneD 8348 Specdb::NmrOneD 8349 Specdb::NmrOneD 8350 Specdb::NmrOneD 8351 Specdb::NmrOneD 8352 Specdb::NmrOneD 8353 Specdb::NmrOneD 8354 Specdb::NmrOneD 8355 Specdb::NmrOneD 8356 Specdb::NmrOneD 8357 Specdb::NmrOneD 8358 Specdb::NmrOneD 8359 Specdb::NmrOneD 8360 Specdb::NmrOneD 8361 Specdb::NmrOneD 166387 Specdb::NmrOneD 166425 Adipose Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Hair Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Platelet Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Testis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 395 FDB004716 408 127762 C00034470 Cotinine 1531 Rolf, David; Goon, David J. W.; Michelson, Robert H. Preparation of cotinine by reacting nicotine with bromide and bromate. U.S. (1997), 5 pp.