6-(2-chloropropanoyl)-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 18157
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: N1(C(=O)C(Oc2c1cc(C(=O)C(Cl)C)cc2)C)C
• Canonical SMILES: O=C1C(C)Oc2c(N1C)cc(cc2)C(=O)C(Cl)C
• InChI: InChI=1S/C13H14ClNO3/c1-7(14)12(16)9-4-5-11-10(6-9)15(3)13(17)8(2)18-11/h4-8H,1-3H3
• InChIKey: LVLQKRKPDYCVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloropropanoyl)-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-chloropropanoyl)-2,4-dimethyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-(2-Chloro-propionyl)-2,4-dimethyl-4H-benzo[1,4]oxazin-3-one

Database IDs

• MDL Number: MFCD08056133
• PubChem SID: 160981464
• PubChem CID: 6483752

CALCULATED PROPERTIES

• Acid pKa: 15.807046
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8511999
• LogD (pH = 7.4): 1.8511999
• Log P: 1.8511999
• Molar Refractivity: 68.0848 cm^3
• Polarizability: 26.2911 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false