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

• ChemBase ID: 812429
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: c1(n[nH]c2cc(ccc12)C#N)C(=O)O
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]nc2C(=O)O
• InChI: InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)11-12-8(6)9(13)14/h1-3H,(H,11,12)(H,13,14)
• InChIKey: VVBNYLSPDQSTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-cyano-1H-indazole-3-carboxylic acid
• Synonyms: 6-CYANO-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 194163-31-0

CALCULATED PROPERTIES

• Acid pKa: 3.1197171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.156651
• LogD (pH = 7.4): -2.2626607
• Log P: 1.1958371
• Molar Refractivity: 48.6789 cm^3
• Polarizability: 18.825125 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%