7-methyl-1H-indazole

• ChemBase ID: 34905
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1[nH]c2c(c1)cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]nc2
• InChI: InChI=1S/C8H8N2/c1-6-3-2-4-7-5-9-10-8(6)7/h2-5H,1H3,(H,9,10)
• InChIKey: RLAZPAQEVQDPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-indazole
• IUPAC Traditional name: 7-methyl-1H-indazole
• Synonyms: 7-Methyl-1H-indazole; 7-Methyl-1H-indazole

Database IDs

• CAS Number: 3176-66-7
• MDL Number: MFCD20502602; MFCD05663434
• PubChem SID: 160998212
• PubChem CID: 820797

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8097245
• Log P: 1.8097291
• Molar Refractivity: 41.1143 cm^3
• Polarizability: 16.461637 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.738774
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.809677

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - CBR00226

Other Notes
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Legal Information
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