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

• ChemBase ID: 35651
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)COc2c1cccc2)C(C(=O)O)CC
• Canonical SMILES: CCC(N1C(=O)COc2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-2-8(12(15)16)13-9-5-3-4-6-10(9)17-7-11(13)14/h3-6,8H,2,7H2,1H3,(H,15,16)
• InChIKey: NKHFPPQOFJMSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03830315
• PubChem SID: 160998958
• PubChem CID: 3381846

CALCULATED PROPERTIES

• Acid pKa: 3.6822536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62800056
• LogD (pH = 7.4): -2.124586
• Log P: 1.1879499
• Molar Refractivity: 59.0435 cm^3
• Polarizability: 23.094324 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false