3-bromo-1H-indazol-6-amine

• ChemBase ID: 77848
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: [nH]1c2c(ccc(c2)N)c(n1)Br
• Canonical SMILES: Nc1ccc2c(c1)[nH]nc2Br
• InChI: InChI=1S/C7H6BrN3/c8-7-5-2-1-4(9)3-6(5)10-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: JEIJITFZLLQUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indazol-6-amine
• IUPAC Traditional name: 3-bromo-1H-indazol-6-amine
• Synonyms: 3-Bromo-1H-indazol-6-amine; 6-Amino-3-bromo-1H-indazole; 3-Bromo-1H-indazol-6-amine

Database IDs

• CAS Number: 52347-72-5
• MDL Number: MFCD07781649
• PubChem SID: 162042698
• PubChem CID: 19354410

CALCULATED PROPERTIES

• Acid pKa: 13.642588
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4399953
• LogD (pH = 7.4): 1.4416351
• Log P: 1.4416564
• Molar Refractivity: 49.2385 cm^3
• Polarizability: 18.589008 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%