3-methyl-6-nitro-1H-indazole

• ChemBase ID: 63278
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [N+](=O)([O-])c1ccc2c([nH]nc2C)c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]nc2C
• InChI: InChI=1S/C8H7N3O2/c1-5-7-3-2-6(11(12)13)4-8(7)10-9-5/h2-4H,1H3,(H,9,10)
• InChIKey: FUNWSYKLFDLUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-nitro-1H-indazole
• IUPAC Traditional name: 3-methyl-6-nitro-1H-indazole
• Synonyms: 3-Methyl-6-nitro-1H-indazole

Database IDs

• CAS Number: 6494-19-5
• MDL Number: MFCD07082704
• PubChem SID: 162029017
• PubChem CID: 10921054

CALCULATED PROPERTIES

• Acid pKa: 9.695077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3675668
• LogD (pH = 7.4): 1.3655192
• Log P: 1.3676621
• Molar Refractivity: 46.9851 cm^3
• Polarizability: 18.268375 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.997

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%