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

• ChemBase ID: 274678
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c([nH]nc1cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)n[nH]c2CC(=O)O
• InChI: InChI=1S/C10H10N2O3/c1-15-6-2-3-7-8(4-6)11-12-9(7)5-10(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: KFCAMULQQHPFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2H-indazol-3-yl)acetic acid; 2-(6-methoxy-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-2H-indazol-3-yl)acetic acid; (6-methoxy-1H-indazol-3-yl)acetic acid
• Synonyms: 2-(6-methoxy-2H-indazol-3-yl)acetic acid; (6-METHOXY-1H-INDAZOL-3-YL)-ACETIC ACID

Database IDs

• MDL Number: MFCD09835475
• PubChem SID: 164330588
• PubChem CID: 54593324

CALCULATED PROPERTIES

• Acid pKa: 3.8660197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47694746
• LogD (pH = 7.4): -2.0689447
• Log P: 1.162235
• Molar Refractivity: 53.4719 cm^3
• Polarizability: 21.353182 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%; 98%