3-methyl-1H-indazole

• ChemBase ID: 66979
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: [nH]1nc(c2ccccc12)C
• Canonical SMILES: Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10)
• InChIKey: FWOPJXVQGMZKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indazole
• IUPAC Traditional name: 3-methyl-1H-indazole
• Synonyms: 3-Methyl-1H-indazole

Database IDs

• CAS Number: 3176-62-3
• MDL Number: MFCD00601361
• PubChem SID: 162032715
• PubChem CID: 820804

CALCULATED PROPERTIES

• Acid pKa: 14.332151
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4274906
• LogD (pH = 7.4): 1.4276755
• Log P: 1.4276779
• Molar Refractivity: 40.6646 cm^3
• Polarizability: 16.45953 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%