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

• ChemBase ID: 35670
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)C(Oc2c1cccc2)C)C(C(=O)O)CC
• Canonical SMILES: CCC(N1C(=O)C(C)Oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-3-9(13(16)17)14-10-6-4-5-7-11(10)18-8(2)12(14)15/h4-9H,3H2,1-2H3,(H,16,17)
• InChIKey: PHHQPAMCZCDDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027335
• PubChem SID: 160998977
• PubChem CID: 3381850

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.025920743
• LogD (pH = 7.4): -1.5190142
• Log P: 1.7567142
• Molar Refractivity: 63.5374 cm^3
• Polarizability: 24.923191 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.770395
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false