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

• ChemBase ID: 252000
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)C(Oc2c1cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)C(C)Oc2c1cccc2
• InChI: InChI=1S/C12H13NO4/c1-8-12(16)13(7-6-11(14)15)9-4-2-3-5-10(9)17-8/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: ZMECKMNNIPMEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01834178
• PubChem SID: 164307910
• PubChem CID: 16227067

CALCULATED PROPERTIES

• Acid pKa: 3.9522817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6529056
• LogD (pH = 7.4): -2.283357
• Log P: 0.9024403
• Molar Refractivity: 59.2189 cm^3
• Polarizability: 23.094702 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%