3-(5-chloropyridin-2-yl)-1H-indazol-5-amine

• ChemBase ID: 796166
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: c1(n[nH]c2ccc(cc12)N)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)c1n[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C12H9ClN4/c13-7-1-3-11(15-6-7)12-9-5-8(14)2-4-10(9)16-17-12/h1-6H,14H2,(H,16,17)
• InChIKey: AGEISFWYNNTQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropyridin-2-yl)-1H-indazol-5-amine
• IUPAC Traditional name: 3-(5-chloropyridin-2-yl)-1H-indazol-5-amine
• Synonyms: 3-(5-Chloropyridin-2-yl)-1H-indazol-5-aMine

Database IDs

• CAS Number: 1356088-00-0

CALCULATED PROPERTIES

• Acid pKa: 12.8060055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2710998
• LogD (pH = 7.4): 2.2726583
• Log P: 2.27268
• Molar Refractivity: 67.8136 cm^3
• Polarizability: 27.736593 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%