6-nitro-1H-indazole-3-carboxylic acid

• ChemBase ID: 811876
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: c1(n[nH]c2cc(ccc12)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]nc2C(=O)O
• InChI: InChI=1S/C8H5N3O4/c12-8(13)7-5-2-1-4(11(14)15)3-6(5)9-10-7/h1-3H,(H,9,10)(H,12,13)
• InChIKey: AZQFFHKDZNETBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-nitro-1H-indazole-3-carboxylic acid
• Synonyms: 6-NITRO-3-INDAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 857801-97-9

CALCULATED PROPERTIES

• Acid pKa: 3.114465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0773345
• LogD (pH = 7.4): -2.1790562
• Log P: 1.2797251
• Molar Refractivity: 49.2778 cm^3
• Polarizability: 18.950676 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%