3-bromo-1H-indol-5-amine

• ChemBase ID: 281984
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c12c(c[nH]c1ccc(c2)N)Br
• Canonical SMILES: Nc1ccc2c(c1)c(Br)c[nH]2
• InChI: InChI=1S/C8H7BrN2/c9-7-4-11-8-2-1-5(10)3-6(7)8/h1-4,11H,10H2
• InChIKey: DSSOVVBYVLPWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indol-5-amine
• IUPAC Traditional name: 3-bromo-1H-indol-5-amine
• Synonyms: 3-bromo-1H-indol-5-amine

Database IDs

• MDL Number: MFCD16547802
• PubChem SID: 180667515
• PubChem CID: 47003638

CALCULATED PROPERTIES

• Acid pKa: 16.018126
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0093873
• LogD (pH = 7.4): 2.0118036
• Log P: 2.0118344
• Molar Refractivity: 49.4677 cm^3
• Polarizability: 19.371273 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%