ethyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 101887
• Molecular Formular: C12H12ClNO4
• Molecular Mass: 269.68098
• Monoisotopic Mass: 269.04548555
• SMILES: C1(C(=O)Nc2c(O1)cc(cc2)Cl)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C12H12ClNO4/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
• InChIKey: PCIDRIIRYWWGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
• Synonyms: ethyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 175205-00-2
• MDL Number: MFCD11109339
• PubChem SID: 162088004
• PubChem CID: 43811078

CALCULATED PROPERTIES

• Acid pKa: 11.17578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2884436
• LogD (pH = 7.4): 2.2883754
• Log P: 2.2884445
• Molar Refractivity: 65.841 cm^3
• Polarizability: 25.2704 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%