3-bromo-1H-indazol-5-amine

• ChemBase ID: 286829
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Nc1ccc2[nH]nc(Br)c2c1
• Canonical SMILES: Nc1ccc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C7H6BrN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: AOKHRTSXJINPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 478837-59-1
• MDL Number: MFCD07781655
• PubChem SID: 180672360
• PubChem CID: 22567393

CALCULATED PROPERTIES

• Acid pKa: 13.7586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4405459
• LogD (pH = 7.4): 1.4416422
• Log P: 1.4416564
• Molar Refractivity: 49.2385 cm^3
• Polarizability: 18.59034 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%