1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 37057
• Molecular Formular: C18H19ClN2
• Molecular Mass: 298.80986
• Monoisotopic Mass: 298.1236763
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1cccc(c1)C.Cl
• Canonical SMILES: Cc1cccc(c1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C18H18N2.ClH/c1-12-5-4-6-13(11-12)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18;/h2-8,11,17,19-20H,9-10H2,1H3;1H
• InChIKey: IWIMOPLMYSMXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 1-(3-Methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

Database IDs

• MDL Number: MFCD01690358
• PubChem SID: 161000364
• PubChem CID: 198911

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1336426
• LogD (pH = 7.4): 2.8269284
• Log P: 3.8879077
• Molar Refractivity: 82.9036 cm^3
• Polarizability: 33.27254 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false