2-(5-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 286858
• Molecular Formular: C10H12BrClN2
• Molecular Mass: 275.57268
• Monoisotopic Mass: 273.98723807
• SMILES: Brc1cc2c([nH]cc2CCN)cc1.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(Br)cc2.Cl
• InChI: InChI=1S/C10H11BrN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H
• InChIKey: QUPXCOYSKSUJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(5-Bromo-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 81868-12-4
• MDL Number: MFCD00152022
• PubChem SID: 180672389
• PubChem CID: 13241175

CALCULATED PROPERTIES

• Acid pKa: 17.08341
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.7512335
• LogD (pH = 7.4): 0.0011160956
• Log P: 2.2551901
• Molar Refractivity: 57.9957 cm^3
• Polarizability: 23.32515 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%