3-(4-chlorophenyl)-1H-indazol-5-amine

• ChemBase ID: 796999
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(n[nH]c2ccc(cc12)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C13H10ClN3/c14-9-3-1-8(2-4-9)13-11-7-10(15)5-6-12(11)16-17-13/h1-7H,15H2,(H,16,17)
• InChIKey: BJHMFZLLDMOGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1H-indazol-5-amine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1H-indazol-5-amine
• Synonyms: 3-(4-Chlorophenyl)-1H-indazol-5-aMine

Database IDs

• CAS Number: 1181335-70-5

CALCULATED PROPERTIES

• Acid pKa: 14.59952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1024256
• LogD (pH = 7.4): 3.104476
• Log P: 3.1045022
• Molar Refractivity: 70.3425 cm^3
• Polarizability: 28.641184 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%