6-bromo-1H-indol-4-amine

• ChemBase ID: 813272
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1cc2c(cc(cc2[nH]1)Br)N
• Canonical SMILES: Brc1cc(N)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H7BrN2/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H,10H2
• InChIKey: KLQFZHDLYGMBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indol-4-amine
• IUPAC Traditional name: 6-bromo-1H-indol-4-amine
• Synonyms: 4-AMINO-6-BROMOINDOLE

Database IDs

• CAS Number: 350800-81-6

CALCULATED PROPERTIES

• Acid pKa: 17.464445
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0112603
• LogD (pH = 7.4): 2.0118272
• Log P: 2.0118344
• Molar Refractivity: 49.4677 cm^3
• Polarizability: 19.365505 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%