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Histamine

PubChem CID: 774

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Compound Synonyms histamine, 51-45-6, 2-(1H-imidazol-5-yl)ethanamine, 1H-Imidazole-4-ethanamine, Ergamine, Ergotidine, 2-(4-Imidazolyl)ethylamine, 5-Imidazoleethylamine, Eramin, Theramine, 2-(1H-Imidazol-4-yl)ethanamine, Free histamine, 65592-96-3, beta-Aminoethylimidazole, 2-Imidazol-4-ylethylamine, Imidazole-4-ethylamine, 4-(2-Aminoethyl)-1H-imidazole, Histamine Base, 2-(1H-imidazol-4-yl)ethan-1-amine, beta-Aminoethylglyoxaline, 4-Imidazoleethylamine, Istamina, Histamine, Free Base, beta-Imidazolyl-4-ethylamine, Ethylamine, 2-imidazol-4-yl-, Imidazole, 4-(2-aminoethyl)-, 2-(3H-Imidazol-4-yl)-ethylamine, 1H-Imidazole-5-ethanamine, L-histamine, [3H]histamine, Ceplene, NSC 33792, CCRIS 6535, CHEBI:18295, HSDB 3338, beta-aminothethylglyoxaline, L-Histamin base, .beta.-Aminoethylglyoxaline, EINECS 200-100-6, MFCD00005210, NSC-33792, peremin, DTXSID4023125, UNII-820484N8I3, CHEMBL90, .beta.-Aminoethylimidazole, 2-(1H-imidazol-5-yl)ethan-1-amine, 4-(2-Aminoethyl)imidazole, MLS000069447, DTXCID103125, .beta.-Imidazolyl-4-ethylamine, 820484N8I3, 2-(1H-Imidazol-4-yl)ethylamine, NSC33792, Histamine [USAN], Istamina [Italian], NCGC00015513-04, SMR000059091, HISTAMINE (MART.), HISTAMINE [MART.], [2-(1H-imidazol-5-yl)ethyl]amine dihydrochloride, 2-(3H-imidazol-4-yl)ethanamine, Histaminum, imidazole, 4(5)-(2-aminoethyl)-, CAS-51-45-6, Histaminum (TN), Histamine (DCF), 2-imidazol-5-ylethylamine, 3h-histamine, imido-, Racemic histamine, 1avn, 1qft, ALBB-005968, ALEROFF, Histamine (Standard), Spectrum_000845, HISTAMINE [MI], HISTAMINE [HSDB], Opera_ID_1772, Spectrum2_000665, Spectrum3_000452, Spectrum4_000960, Spectrum5_000796, HISTAMINE [VANDF], Lopac-H-7250, b-Imidazolyl-4-ethylamine, bmse000744, Histamine, >=97.0%, HISTAMINE [WHO-DD], SCHEMBL2279, 748 - Fish based sample, 2-(4-Imidazolyl)ethanamine, 2-imidazol-4-yl-Ethylamine, Lopac0_000595, WLN: T5M CNJ D2Z, BSPBio_001117, BSPBio_002124, KBioGR_000457, KBioGR_001580, KBioSS_000457, KBioSS_001325, DivK1c_000308, Histamine, analytical standard, SPBio_000729, (1H-imidazol-4-yl)ethylamine, BDBM7966, GTPL1204, GTPL1247, BCBcMAP01_000250, HY-B1204R, KBio1_000308, KBio2_000457, KBio2_001325, KBio2_003025, KBio2_003893, KBio2_005593, KBio2_006461, KBio3_000853, KBio3_000854, KBio3_001344, F411C768-A159-4FC0-A195-291A08BB03AA, 2-(1H-Imidazol-5-yl)ethylamine, 2-(3H-imidazol-4-yl)ethylamine, NINDS_000308, Bio1_000487, Bio1_000976, Bio1_001465, Bio2_000389, Bio2_000869, ethylamine, 2-(4'-imidazolyl)-, HMS1362G19, HMS1792G19, HMS1990G19, HMS3403G19, HMS3743G03, HMS3885M14, 2-(1H-Imidazol-4-yl)-ethylamine, HY-B1204, Tox21_110166, [2-(1H-imidazol-4-yl)ethyl]amine, 2-(1H-Imidazol-4-yl)ethanamine #, BBL004932, BDBM50121205, Histamine Dihydrochloride (Salt/Mix), MFCD00128939, s3968, STK346752, AKOS000274386, AKOS009158347, HISTAMINE FREE BASE CRYSTALLINE, Histamine, base, >=97.0% (NT), Tox21_110166_1, CCG-204684, CS-4697, DB05381, FS-5386, SDCCGMLS-0066601.P001, SDCCGSBI-0050577.P005, IDI1_000308, IDI1_002144, s10979, SMP1_000151, NCGC00015513-01, NCGC00015513-02, NCGC00015513-03, NCGC00015513-05, NCGC00015513-06, NCGC00015513-07, NCGC00015513-08, NCGC00015513-09, NCGC00015513-10, NCGC00015513-11, NCGC00015513-25, NCGC00093371-02, NCGC00093371-03, NCGC00093371-04, NCGC00093371-05, AC-13185, BP-11484, FH145712, Histamine, Free Base - CAS 51-45-6, SY041787, SBI-0050577.P004, CS-0368357, NS00004684, 2-(1H-IMIDAZOL-4-YL)-1-ETHANAMINE, EN300-78991, Histamine, Vetec(TM) reagent grade, >=97%, C00388, D08040, F10913, Q61233, AB00053481_20, AB00053481_21, L000292, BRD-K01674964-001-19-0, BRD-K01674964-300-06-3, BRD-K01674964-300-07-1, BRD-K01674964-300-08-9, BRD-K01674964-316-01-0, Histamine, EuropePharmacopoeia (EP) Reference Standard, F2173-0575, 117932-92-0, 200-100-6
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.7
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Imidazole alkaloids
Deep Smiles NCCccnc[nH]5
Heavy Atom Count 8.0
Classyfire Class Organonitrogen compounds
Scaffold Graph Node Level C1CNCN1
Classyfire Subclass Amines
Isotope Atom Count 0.0
Molecular Complexity 64.7
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P20711, P19801, O75106, P50135, P19113, P25021, Q05940, Q9Y5N1, P35367, Q9H3N8, Q9P2Y4, P00915, P00918, Q95323, P31389, P47747, P25102, P97292, Q9QYN8, Q9JI35, P31390, P22748, Q9D6N1, P43166, Q9ULX7, P35218, Q9Y2D0, Q16790, O43570, P53615, O15245, P07451, Q99N23, P58406, P23280, Q5AJ71, Q3I4V7, Q50565, Q6FTL6, P02545, P16473, Q9F4F7, P00811, Q91ZY2, Q91ZY1, Q96KQ7, O89049, Q9UIF8, Q9UNA4, P49798, O94782, O15244, O75751, Q9R0W2, Q63089, n.a., P27695, Q7RTT9, P54803, Q91ZY3, P40881, O95342, Q4CVY4, Q9Y6A2, P0DTD1, P10275
Iupac Name 2-(1H-imidazol-5-yl)ethanamine
Prediction Hob 1.0
Class Organonitrogen compounds
Veber Rule True
Classyfire Superclass Organic nitrogen compounds
Target Id NPT251, NPT252, NPT987, NPT988, NPT483, NPT210, NPT1546
Xlogp -0.7
Superclass Organic nitrogen compounds
Subclass Amines
Gsk 4 400 Rule True
Molecular Formula C5H9N3
Scaffold Graph Node Bond Level c1c[nH]cn1
Prediction Swissadme 0.0
Inchi Key NTYJJOPFIAHURM-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs 0.981
Rotatable Bond Count 2.0
State Solid
Logd -1.508
Synonyms 1H-Imidazole-4-ethanamine, 2-(4-Imidazolyl)ethylamine, 2-(1H-Imidazol-4-yl)ethanamine, 2-(1H-Imidazol-4-yl)ethylamine, 2-(1H-Imidazol-5-yl)ethanamine, 2-(1H-Imidazol-5-yl)ethylamine, 2-(4-Imidazolyl)ethanamine, 2-Imidazol-4-yl-ethylamine, 2-Imidazol-4-ylethylamine, 4-(2-Aminoethyl)-1H-imidazole, 4-(2-Aminoethyl)imidazole, 4-Imidazoleethylamine, 5-Imidazoleethylamine, b-Imidazolyl-4-ethylamine, beta-Aminoethylglyoxaline, beta-Aminoethylimidazole, beta-Aminothethylglyoxaline, beta-Imidazolyl-4-ethylamine, Eramin, Ergamine, Ergotidine, HSM, 2-(3H-Imidazol-4-yl)ethylamine, Imidazole-4-ethylamine, Β-imidazolyl-4-ethylamine, Histamine, histamine
Esol Class Very soluble
Functional Groups CN, c[nH]c, cnc
Compound Name Histamine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 111.08
Formal Charge 0.0
Monoisotopic Mass 111.08
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 111.15
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -0.4942175999999999
Inchi InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
Smiles C1=C(NC=N1)CCN
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 2-arylethylamines
Np Classifier Superclass Histidine alkaloids