5-chloro-1H-indazol-3-amine

• ChemBase ID: 807567
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(n[nH]c2ccc(cc12)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C7H6ClN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
• InChIKey: QCSQTZOPSNFNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indazol-3-amine
• IUPAC Traditional name: 5-chloro-1H-indazol-3-amine
• Synonyms: 3-AMINO-5-CHLORO-1H-INDAZOLE

Database IDs

• CAS Number: 5685-72-3

CALCULATED PROPERTIES

• Acid pKa: 15.200431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6647397
• LogD (pH = 7.4): 1.6658695
• Log P: 1.6658839
• Molar Refractivity: 45.8918 cm^3
• Polarizability: 17.630312 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%