2-(5,6-dimethoxy-1H-indazol-3-yl)acetic acid

• ChemBase ID: 274668
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: n1c(c2c([nH]1)cc(c(c2)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc2c(n[nH]c2cc1OC)CC(=O)O
• InChI: InChI=1S/C11H12N2O4/c1-16-9-3-6-7(4-10(9)17-2)12-13-8(6)5-11(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: MZTMMUQASMUWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethoxy-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5,6-dimethoxy-1H-indazol-3-yl)acetic acid
• Synonyms: 2-(5,6-dimethoxy-1H-indazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD18838940
• PubChem SID: 164330578
• PubChem CID: 11042717

CALCULATED PROPERTIES

• Acid pKa: 3.6861305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80963403
• LogD (pH = 7.4): -2.3072462
• Log P: 1.0045638
• Molar Refractivity: 59.9351 cm^3
• Polarizability: 23.891373 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%