6-amino-1H-indazole-7-carboxylic acid

• ChemBase ID: 76723
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1cc2c(c(c(cc2)N)C(=O)O)[nH]1
• Canonical SMILES: OC(=O)c1c(N)ccc2c1[nH]nc2
• InChI: InChI=1S/C8H7N3O2/c9-5-2-1-4-3-10-11-7(4)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: WTUZXIHJWWGAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1H-indazole-7-carboxylic acid
• IUPAC Traditional name: 6-amino-1H-indazole-7-carboxylic acid
• Synonyms: 7-Carboxy-1H-indazole-6-amine; 6-Amino-1H-indazole-7-carboxylic acid

Database IDs

• CAS Number: 73907-95-6
• MDL Number: MFCD03856017
• PubChem SID: 162041626
• PubChem CID: 715845

CALCULATED PROPERTIES

• Acid pKa: 1.2480671
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.210523
• LogD (pH = 7.4): -2.5956483
• Log P: 0.23328412
• Molar Refractivity: 48.0297 cm^3
• Polarizability: 18.114101 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180(dec.)°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%