2-(2,2-difluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 243642
• Molecular Formular: C10H7F2NO4
• Molecular Mass: 243.1636864
• Monoisotopic Mass: 243.03431415
• SMILES: N1(C(=O)C(Oc2c1cccc2)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)CN1c2ccccc2OC(C1=O)(F)F
• InChI: InChI=1S/C10H7F2NO4/c11-10(12)9(16)13(5-8(14)15)6-3-1-2-4-7(6)17-10/h1-4H,5H2,(H,14,15)
• InChIKey: CEFGMITYUMVYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (2,2-difluoro-3-oxo-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: 2-(2,2-difluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD22628366
• PubChem SID: 164299552
• PubChem CID: 71757307

CALCULATED PROPERTIES

• Acid pKa: 3.4914117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7507494
• LogD (pH = 7.4): -2.128752
• Log P: 1.2491804
• Molar Refractivity: 50.7409 cm^3
• Polarizability: 19.180002 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%