2-(6-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 294087
• Molecular Formular: C10H12BrClN2
• Molecular Mass: 275.57268
• Monoisotopic Mass: 273.98723807
• SMILES: Cl.NCCc1c[nH]c2c1ccc(Br)c2
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)Br.Cl
• InChI: InChI=1S/C10H11BrN2.ClH/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;/h1-2,5-6,13H,3-4,12H2;1H
• InChIKey: KFXZBTZAVZBFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(6-bromo-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(6-Bromo-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 108061-77-4
• MDL Number: MFCD11109987
• PubChem SID: 180679618
• PubChem CID: 53403711

CALCULATED PROPERTIES

• Acid pKa: 16.897385
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.7513892
• LogD (pH = 7.4): -0.0010562732
• Log P: 2.2551901
• Molar Refractivity: 57.9957 cm^3
• Polarizability: 23.325397 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%