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

• ChemBase ID: 291807
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: O=C(c1cc2c(cc1)c(N)n[nH]2)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]nc2N
• InChI: InChI=1S/C8H7N3O2/c9-7-5-2-1-4(8(12)13)3-6(5)10-11-7/h1-3H,(H,12,13)(H3,9,10,11)
• InChIKey: NECZTEQDOQLSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871709-92-1
• MDL Number: MFCD11847525
• PubChem SID: 180677338
• PubChem CID: 11600762

CALCULATED PROPERTIES

• Acid pKa: 3.901831
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9121001
• LogD (pH = 7.4): -2.5074563
• Log P: 0.50104684
• Molar Refractivity: 48.3432 cm^3
• Polarizability: 18.1074 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%