methyl 4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

• ChemBase ID: 43469
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(N1c2cc(C(=O)OC)ccc2OCC1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)N(CCO2)S(=O)(=O)C
• InChI: InChI=1S/C11H13NO5S/c1-16-11(13)8-3-4-10-9(7-8)12(5-6-17-10)18(2,14)15/h3-4,7H,5-6H2,1-2H3
• InChIKey: GMVLBQGSTSUBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• IUPAC Traditional name: methyl 4-methanesulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
• Synonyms: Methyl 4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

Database IDs

• MDL Number: MFCD12025907
• PubChem SID: 162048232
• PubChem CID: 45588250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24434182
• LogD (pH = 7.4): 0.24434182
• Log P: 0.24434182
• Molar Refractivity: 64.1574 cm^3
• Polarizability: 25.643417 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%