methyl 3-(2-oxo-2H-1,4-benzoxazin-3-yl)propanoate

• ChemBase ID: 252486
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: n1c(c(=O)oc2c1cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1nc2ccccc2oc1=O
• InChI: InChI=1S/C12H11NO4/c1-16-11(14)7-6-9-12(15)17-10-5-3-2-4-8(10)13-9/h2-5H,6-7H2,1H3
• InChIKey: OJXRRMSWAHHCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06251781
• PubChem SID: 164308396
• PubChem CID: 9449826

CALCULATED PROPERTIES

• Acid pKa: 17.78594
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3859293
• LogD (pH = 7.4): 1.3859293
• Log P: 1.3859293
• Molar Refractivity: 60.8864 cm^3
• Polarizability: 22.916494 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.594

Product Information

• Purity: 95%