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

• ChemBase ID: 274682
• Molecular Formular: C12H11F3N2O4
• Molecular Mass: 304.2219496
• Monoisotopic Mass: 304.0670915
• SMILES: n1c(c2c([nH]1)cc(c(c2)OC)OCC(F)(F)F)CC(=O)O
• Canonical SMILES: COc1cc2c(n[nH]c2cc1OCC(F)(F)F)CC(=O)O
• InChI: InChI=1S/C12H11F3N2O4/c1-20-9-2-6-7(16-17-8(6)4-11(18)19)3-10(9)21-5-12(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)(H,18,19)
• InChIKey: DLEYUMKBMIDOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838952
• PubChem SID: 164330592
• PubChem CID: 54593326

CALCULATED PROPERTIES

• Acid pKa: 3.5930114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.055192247
• LogD (pH = 7.4): -1.3866421
• Log P: 1.95966
• Molar Refractivity: 65.3852 cm^3
• Polarizability: 25.19392 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%