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

• ChemBase ID: 16937
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: c12c3c([nH]c1CCNC2)ccc(c3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C11H11ClN2/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
• InChIKey: LCKUBQBEDRQTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19685-84-8
• MDL Number: MFCD02930875
• PubChem SID: 160980244
• PubChem CID: 904970

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

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds