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

• ChemBase ID: 812663
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(n[nH]c2ccc(cc12)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c1-14-5-2-3-7-6(4-5)8(9(12)13)11-10-7/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: RSERHJPLECECPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90417-53-1

CALCULATED PROPERTIES

• Acid pKa: 3.1559513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1368083
• LogD (pH = 7.4): -2.2708511
• Log P: 1.1820697
• Molar Refractivity: 49.4205 cm^3
• Polarizability: 19.511415 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%