5-(6-chloropyridin-3-yl)-1H-indazole

• ChemBase ID: 811220
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: c1n[nH]c2ccc(cc12)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H8ClN3/c13-12-4-2-9(6-14-12)8-1-3-11-10(5-8)7-15-16-11/h1-7H,(H,15,16)
• InChIKey: YMHCGCMYFSRUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloropyridin-3-yl)-1H-indazole
• IUPAC Traditional name: 5-(6-chloropyridin-3-yl)-1H-indazole
• Synonyms: 5-(6-CHLORO-PYRIDIN-3-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885271-19-2

CALCULATED PROPERTIES

• Acid pKa: 11.973924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5500565
• LogD (pH = 7.4): 2.5500708
• Log P: 2.5500824
• Molar Refractivity: 64.9185 cm^3
• Polarizability: 26.658556 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%