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

• ChemBase ID: 245378
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: n1[nH]c2c(c1C=O)ccc(C(=O)O)c2
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C9H6N2O3/c12-4-8-6-2-1-5(9(13)14)3-7(6)10-11-8/h1-4H,(H,10,11)(H,13,14)
• InChIKey: HSRKNZOHAZLZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indazole-6-carboxylic acid
• IUPAC Traditional name: 3-formyl-1H-indazole-6-carboxylic acid
• Synonyms: 3-formyl-1H-indazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD12405200
• PubChem SID: 164301288
• PubChem CID: 21877607

CALCULATED PROPERTIES

• Acid pKa: 3.8753839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28850365
• LogD (pH = 7.4): -1.8854624
• Log P: 1.3409361
• Molar Refractivity: 49.5281 cm^3
• Polarizability: 18.897024 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%