3-methyl-5-nitro-1H-indazole

• ChemBase ID: 53177
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(ccc2c(c1)c(n[nH]2)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(C)n[nH]c2cc1
• InChI: InChI=1S/C8H7N3O2/c1-5-7-4-6(11(12)13)2-3-8(7)10-9-5/h2-4H,1H3,(H,9,10)
• InChIKey: ZGDNJFXKELMVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 3-methyl-5-nitro-1H-indazole
• Synonyms: 3-Methyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 40621-84-9
• MDL Number: MFCD07082699
• PubChem SID: 162057940
• PubChem CID: 11229104

CALCULATED PROPERTIES

• Acid pKa: 13.404347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3676054
• LogD (pH = 7.4): 1.3676609
• Log P: 1.3676621
• Molar Refractivity: 46.9851 cm^3
• Polarizability: 18.264694 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%; 96%; 98%