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

• ChemBase ID: 812422
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(n[nH]c2ccc(cc12)N)C(=O)O
• Canonical SMILES: Nc1cc2c(n[nH]c2cc1)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: ZIFCSVSXHXFOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-amino-1H-indazole-3-carboxylic acid
• Synonyms: 5-AMINO-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 78155-77-8

CALCULATED PROPERTIES

• Acid pKa: 3.474225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7602735
• LogD (pH = 7.4): -2.933127
• Log P: -0.041282665
• Molar Refractivity: 47.6577 cm^3
• Polarizability: 18.124659 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%