3-(2,6-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid

• ChemBase ID: 17904
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c12N(C(=O)C(Oc1ccc(c2)C)C)CCC(=O)O
• Canonical SMILES: CC1Oc2ccc(cc2N(C1=O)CCC(=O)O)C
• InChI: InChI=1S/C13H15NO4/c1-8-3-4-11-10(7-8)14(6-5-12(15)16)13(17)9(2)18-11/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
• InChIKey: RZRCGFNZSARKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2,6-dimethyl-3-oxo-2H-1,4-benzoxazin-4-yl)propanoic acid
• Synonyms: 3-(2,6-Dimethyl-3-oxo-2,3-dihydro-benzo[1,4]-oxazin-4-yl)-propionic acid

Database IDs

• MDL Number: MFCD01834179
• PubChem SID: 160981211
• PubChem CID: 4083989

CALCULATED PROPERTIES

• Acid pKa: 4.065774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030582791
• LogD (pH = 7.4): -1.7042757
• Log P: 1.4158617
• Molar Refractivity: 64.2601 cm^3
• Polarizability: 24.849531 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