methyl 4-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 252383
• Molecular Formular: C12H12ClNO4
• Molecular Mass: 269.68098
• Monoisotopic Mass: 269.04548555
• SMILES: N1(CC(Oc2c1cccc2)C(=O)OC)C(=O)CCl
• Canonical SMILES: COC(=O)C1Oc2ccccc2N(C1)C(=O)CCl
• InChI: InChI=1S/C12H12ClNO4/c1-17-12(16)10-7-14(11(15)6-13)8-4-2-3-5-9(8)18-10/h2-5,10H,6-7H2,1H3
• InChIKey: DXODRALXPYVLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863265
• PubChem SID: 164308293
• PubChem CID: 42926974

CALCULATED PROPERTIES

• Acid pKa: 16.723215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1190035
• LogD (pH = 7.4): 1.1190035
• Log P: 1.1190035
• Molar Refractivity: 63.8833 cm^3
• Polarizability: 25.228142 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%