3-chloro-6-methyl-1H-indazole

• ChemBase ID: 810891
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(n[nH]c2cc(ccc12)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)[nH]nc2Cl
• InChI: InChI=1S/C8H7ClN2/c1-5-2-3-6-7(4-5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
• InChIKey: MKLANKYFLBMWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-1H-indazole
• IUPAC Traditional name: 3-chloro-6-methyl-1H-indazole
• Synonyms: 3-CHLORO-6-METHYL-1H-INDAZOLE

Database IDs

• CAS Number: 885271-60-3

CALCULATED PROPERTIES

• Acid pKa: 12.417066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.63395
• LogD (pH = 7.4): 2.633947
• Log P: 2.633951
• Molar Refractivity: 46.9804 cm^3
• Polarizability: 18.353024 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%