2-[6-(difluoromethoxy)-5-methoxy-1H-indazol-3-yl]acetic acid

• ChemBase ID: 274676
• Molecular Formular: C11H10F2N2O4
• Molecular Mass: 272.2049064
• Monoisotopic Mass: 272.06086325
• SMILES: n1c(c2c([nH]1)cc(c(c2)OC)OC(F)F)CC(=O)O
• Canonical SMILES: COc1cc2c(n[nH]c2cc1OC(F)F)CC(=O)O
• InChI: InChI=1S/C11H10F2N2O4/c1-18-8-2-5-6(3-9(8)19-11(12)13)14-15-7(5)4-10(16)17/h2-3,11H,4H2,1H3,(H,14,15)(H,16,17)
• InChIKey: LEBFJAQUVGACOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(difluoromethoxy)-5-methoxy-1H-indazol-3-yl]acetic acid
• IUPAC Traditional name: [6-(difluoromethoxy)-5-methoxy-1H-indazol-3-yl]acetic acid
• Synonyms: 2-[6-(difluoromethoxy)-5-methoxy-1H-indazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD18838948
• PubChem SID: 164330586
• PubChem CID: 54593322

CALCULATED PROPERTIES

• Acid pKa: 3.7709908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1996726
• LogD (pH = 7.4): -1.3447864
• Log P: 1.931322
• Molar Refractivity: 59.944 cm^3
• Polarizability: 23.509794 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%