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

• ChemBase ID: 17231
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: c12c3c([nH]c1CNCC2)ccc(c3)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNCc1[nH]2.Cl
• InChI: InChI=1S/C11H11ClN2.ClH/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10;/h1-2,5,13-14H,3-4,6H2;1H
• InChIKey: BZINTWDYEPHEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 6-Chloro-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

Database IDs

• MDL Number: MFCD09997625
• PubChem SID: 160980538
• PubChem CID: 19807233

CALCULATED PROPERTIES

• Acid pKa: 16.341587
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.8595727
• LogD (pH = 7.4): 0.5862266
• Log P: 2.1942909
• Molar Refractivity: 58.3844 cm^3
• Polarizability: 23.649397 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false