8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 24002
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCNC2.Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CNCCc1[nH]2.Cl
• InChI: InChI=1S/C11H11ClN2.ClH/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10;/h1-2,5,13-14H,3-4,6H2;1H
• InChIKey: CUJJNHSGYOSNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 8-Chloro-2,3,4,5-tetrahydro-1H-pyrido-[4,3-b]-indole hydrochloride

Database IDs

• MDL Number: MFCD09997588
• PubChem SID: 160987309
• PubChem CID: 46735922

CALCULATED PROPERTIES

• Acid pKa: 15.805837
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1902348
• LogD (pH = 7.4): -0.014728384
• Log P: 1.9655895
• Molar Refractivity: 58.4948 cm^3
• Polarizability: 23.647614 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