methyl 4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 249246
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(CC(Oc2c1cccc2)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)C1Oc2ccccc2N(C1)C(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(14)13-7-11(12(15)16-2)17-10-6-4-3-5-9(10)13/h3-6,11H,7H2,1-2H3
• InChIKey: ZSTUPHDYILQZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• Synonyms: methyl 4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 3640-49-1
• MDL Number: MFCD06655643
• PubChem SID: 164305156
• PubChem CID: 4962214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5816597
• LogD (pH = 7.4): 0.5816597
• Log P: 0.5816597
• Molar Refractivity: 59.1301 cm^3
• Polarizability: 23.33705 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.918

Product Information

• Purity: 95%