2-(7-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 294088
• Molecular Formular: C10H12BrClN2
• Molecular Mass: 275.57268
• Monoisotopic Mass: 273.98723807
• SMILES: Brc1cccc2c1[nH]cc2CCN.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cccc2Br.Cl
• InChI: InChI=1S/C10H11BrN2.ClH/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9;/h1-3,6,13H,4-5,12H2;1H
• InChIKey: FNGKXNLFBJRRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-bromo-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(7-bromo-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(7-Bromo-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 156941-60-5
• MDL Number: MFCD11109986
• PubChem SID: 180679619
• PubChem CID: 18702261

CALCULATED PROPERTIES

• Acid pKa: 16.261806
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.7512214
• LogD (pH = 7.4): 0.0012841022
• Log P: 2.2551901
• Molar Refractivity: 57.9957 cm^3
• Polarizability: 23.333117 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%