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

• ChemBase ID: 34212
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: c1(ccc2c(c1)c1c([nH]2)CCNC1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C11H11BrN2/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: NCYAUUMFSRUGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 497261-38-8
• MDL Number: MFCD02931393
• PubChem SID: 160997519
• PubChem CID: 4777852

CALCULATED PROPERTIES

• Acid pKa: 15.831076
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.027748
• LogD (pH = 7.4): 0.13830157
• Log P: 2.1302974
• Molar Refractivity: 61.3128 cm^3
• Polarizability: 24.436274 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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