2-[6-(difluoromethoxy)-7-methoxy-1H-indazol-3-yl]acetic acid

• ChemBase ID: 274680
• Molecular Formular: C11H10F2N2O4
• Molecular Mass: 272.2049064
• Monoisotopic Mass: 272.06086325
• SMILES: c12[nH]nc(c1ccc(c2OC)OC(F)F)CC(=O)O
• Canonical SMILES: COc1c(ccc2c1[nH]nc2CC(=O)O)OC(F)F
• InChI: InChI=1S/C11H10F2N2O4/c1-18-10-7(19-11(12)13)3-2-5-6(4-8(16)17)14-15-9(5)10/h2-3,11H,4H2,1H3,(H,14,15)(H,16,17)
• InChIKey: WCCAURRGPASQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(difluoromethoxy)-7-methoxy-1H-indazol-3-yl]acetic acid
• IUPAC Traditional name: [6-(difluoromethoxy)-7-methoxy-1H-indazol-3-yl]acetic acid
• Synonyms: 2-[6-(difluoromethoxy)-7-methoxy-1H-indazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD18838951
• PubChem SID: 164330590
• PubChem CID: 54593325

CALCULATED PROPERTIES

• Acid pKa: 3.8146632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24045189
• LogD (pH = 7.4): -1.3256145
• Log P: 1.931322
• Molar Refractivity: 59.944 cm^3
• Polarizability: 23.51424 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%