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

• ChemBase ID: 254824
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: c1(n[nH]c2c1cc([N+](=O)[O-])cc2)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C8H5N3O4/c12-8(13)7-5-3-4(11(14)15)1-2-6(5)9-10-7/h1-3H,(H,9,10)(H,12,13)
• InChIKey: MLTOGNYOQHDCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-indazole-3-carboxylic acid
• Synonyms: 5-nitro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 78155-76-7
• MDL Number: MFCD05663993
• PubChem SID: 164310734
• PubChem CID: 7144652

CALCULATED PROPERTIES

• Acid pKa: 3.0544336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1330621
• LogD (pH = 7.4): -2.1879613
• Log P: 1.2797251
• Molar Refractivity: 49.2778 cm^3
• Polarizability: 18.947367 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%; 98%