2-chloro-1-[6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethan-1-one

• ChemBase ID: 50770
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: N1(c2cc(S(=O)(=O)CC)ccc2OCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCOc2c1cc(cc2)S(=O)(=O)CC
• InChI: InChI=1S/C12H14ClNO4S/c1-2-19(16,17)9-3-4-11-10(7-9)14(5-6-18-11)12(15)8-13/h3-4,7H,2,5-6,8H2,1H3
• InChIKey: URPLHPXNSDXBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[6-(ethanesulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• Synonyms: 2-Chloro-1-[6-(ethylsulfonyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-1-ethanone

Database IDs

• MDL Number: MFCD14581662
• PubChem SID: 162055533
• PubChem CID: 45588434

CALCULATED PROPERTIES

• Acid pKa: 16.725266
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63247555
• LogD (pH = 7.4): 0.63247555
• Log P: 0.63247555
• Molar Refractivity: 71.9535 cm^3
• Polarizability: 28.604866 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%