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

• ChemBase ID: 262443
• Molecular Formular: C11H12BrClN2
• Molecular Mass: 287.58338
• Monoisotopic Mass: 285.98723807
• SMILES: [nH]1c2c(c3c1c(Br)ccc3)CNCC2.Cl
• Canonical SMILES: Brc1cccc2c1[nH]c1c2CNCC1.Cl
• InChI: InChI=1S/C11H11BrN2.ClH/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9;/h1-3,13-14H,4-6H2;1H
• InChIKey: RIOARCKAKZEZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

Database IDs

• MDL Number: MFCD12913162
• PubChem SID: 164318353
• PubChem CID: 45792070

CALCULATED PROPERTIES

• Acid pKa: 15.011343
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0332477
• LogD (pH = 7.4): 0.108205296
• Log P: 2.1302974
• Molar Refractivity: 61.3128 cm^3
• Polarizability: 24.444235 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 318 - 320°C
• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%