3-methyl-2H-indazole hydrochloride

• ChemBase ID: 271283
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c12c(n[nH]c1C)cccc2.Cl
• Canonical SMILES: Cc1[nH]nc2c1cccc2.Cl
• InChI: InChI=1S/C8H8N2.ClH/c1-6-7-4-2-3-5-8(7)10-9-6;/h2-5H,1H3,(H,9,10);1H
• InChIKey: COJHAACXOJAAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2H-indazole hydrochloride
• IUPAC Traditional name: 3-methyl-2H-indazole hydrochloride
• Synonyms: 3-methyl-2H-indazole hydrochloride

Database IDs

• MDL Number: MFCD17977120
• PubChem SID: 164327193
• PubChem CID: 12209530

CALCULATED PROPERTIES

• Acid pKa: 14.043476
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.852238
• LogD (pH = 7.4): 1.8523171
• Log P: 1.8523182
• Molar Refractivity: 40.9733 cm^3
• Polarizability: 16.468035 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%