2-(6-hydroxy-5-methoxy-2H-indazol-3-yl)acetic acid

• ChemBase ID: 274677
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c12c(n[nH]c1CC(=O)O)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c([nH]nc2cc1O)CC(=O)O
• InChI: InChI=1S/C10H10N2O4/c1-16-9-2-5-6(3-8(9)13)11-12-7(5)4-10(14)15/h2-3,13H,4H2,1H3,(H,11,12)(H,14,15)
• InChIKey: HBHROXXTYUVZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-5-methoxy-2H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (6-hydroxy-5-methoxy-2H-indazol-3-yl)acetic acid
• Synonyms: 2-(6-hydroxy-5-methoxy-2H-indazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD18838949
• PubChem SID: 164330587
• PubChem CID: 54593323

CALCULATED PROPERTIES

• Acid pKa: 3.6666942
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0884545
• LogD (pH = 7.4): -2.5848987
• Log P: 0.6401373
• Molar Refractivity: 55.4528 cm^3
• Polarizability: 21.996582 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.764

Product Information

• Purity: 95%