3-bromo-1H-indazol-4-amine

• ChemBase ID: 292907
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Nc1c2c([nH]nc2Br)ccc1
• Canonical SMILES: Nc1cccc2c1c(Br)n[nH]2
• InChI: InChI=1S/C7H6BrN3/c8-7-6-4(9)2-1-3-5(6)10-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: ALMVLRQMJKZIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indazol-4-amine
• IUPAC Traditional name: 3-bromo-1H-indazol-4-amine
• Synonyms: 3-Bromo-1H-indazol-4-amine

Database IDs

• CAS Number: 885521-25-5
• MDL Number: MFCD02083277
• PubChem SID: 180678438
• PubChem CID: 24728194

CALCULATED PROPERTIES

• Acid pKa: 13.711799
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4415437
• LogD (pH = 7.4): 1.4416548
• Log P: 1.4416564
• Molar Refractivity: 49.2385 cm^3
• Polarizability: 18.589367 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%