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

• ChemBase ID: 252385
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: N1(CC(Oc2c1cccc2)C(=O)NC)C(=O)CCl
• Canonical SMILES: CNC(=O)C1Oc2ccccc2N(C1)C(=O)CCl
• InChI: InChI=1S/C12H13ClN2O3/c1-14-12(17)10-7-15(11(16)6-13)8-4-2-3-5-9(8)18-10/h2-5,10H,6-7H2,1H3,(H,14,17)
• InChIKey: YMAJFFAUKOATSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691110
• PubChem SID: 164308295
• PubChem CID: 16227193

CALCULATED PROPERTIES

• Acid pKa: 13.995051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3898429
• LogD (pH = 7.4): 0.3898428
• Log P: 0.3898429
• Molar Refractivity: 65.8331 cm^3
• Polarizability: 25.644207 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%