3-chloro-1H-indazol-6-amine

• ChemBase ID: 294786
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Nc1ccc2c([nH]nc2Cl)c1
• Canonical SMILES: Nc1ccc2c(c1)[nH]nc2Cl
• InChI: InChI=1S/C7H6ClN3/c8-7-5-2-1-4(9)3-6(5)10-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: DRRARKIFTNKQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indazol-6-amine
• IUPAC Traditional name: 3-chloro-1H-indazol-6-amine
• Synonyms: 3-Chloro-1H-indazol-6-amine

Database IDs

• CAS Number: 21413-23-0
• MDL Number: MFCD07781648
• PubChem SID: 180680317
• PubChem CID: 14790453

CALCULATED PROPERTIES

• Acid pKa: 13.848207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2899101
• LogD (pH = 7.4): 1.2915821
• Log P: 1.2916036
• Molar Refractivity: 46.6396 cm^3
• Polarizability: 17.719835 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%