6-bromo-1H-indazol-4-amine

• ChemBase ID: 291879
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Nc1c2cn[nH]c2cc(Br)c1
• Canonical SMILES: Brc1cc(N)c2c(c1)[nH]nc2
• InChI: InChI=1S/C7H6BrN3/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,9H2,(H,10,11)
• InChIKey: JORDVWJEXMDSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazol-4-amine
• IUPAC Traditional name: 6-bromo-1H-indazol-4-amine
• Synonyms: 6-Bromo-1H-indazol-4-amine; 4-AMINO-6-BROMOINDAZOLE

Database IDs

• CAS Number: 885518-50-3
• MDL Number: MFCD07368220
• PubChem SID: 180677410
• PubChem CID: 24728063

CALCULATED PROPERTIES

• Acid pKa: 14.049431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2358863
• LogD (pH = 7.4): 1.2361312
• Log P: 1.2361344
• Molar Refractivity: 48.3963 cm^3
• Polarizability: 18.525711 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%