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

• ChemBase ID: 252382
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: N1(CC(Oc2c1cccc2)C(=O)N)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CC(Oc2c1cccc2)C(=O)N
• InChI: InChI=1S/C11H11ClN2O3/c12-5-10(15)14-6-9(11(13)16)17-8-4-2-1-3-7(8)14/h1-4,9H,5-6H2,(H2,13,16)
• InChIKey: ARXMOGIPJRHYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691109
• PubChem SID: 164308292
• PubChem CID: 16227192

CALCULATED PROPERTIES

• Acid pKa: 14.238988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16616684
• LogD (pH = 7.4): 0.16616683
• Log P: 0.16616684
• Molar Refractivity: 60.9364 cm^3
• Polarizability: 23.820564 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%