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

• ChemBase ID: 815905
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: C(Cc1c[nH]c2c1cc(cc2)Br)N
• Canonical SMILES: NCCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
• InChIKey: CGHUQJRRADEHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)ethanamine
• Synonyms: 2-(5-BROMO-1H-INDOL-3-YL)ETHANAMINE

Database IDs

• CAS Number: 3610-42-2

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: 98%