1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 37048
• Molecular Formular: C17H17ClN2
• Molecular Mass: 284.78328
• Monoisotopic Mass: 284.10802623
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C17H16N2.ClH/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17;/h1-9,16,18-19H,10-11H2;1H
• InChIKey: BPZCTJZLNJOUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

Database IDs

• MDL Number: MFCD01690343
• PubChem SID: 161000355
• PubChem CID: 198966

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.64017904
• LogD (pH = 7.4): 2.3400233
• Log P: 3.3744864
• Molar Refractivity: 77.8624 cm^3
• Polarizability: 31.50903 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