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

• ChemBase ID: 51022
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(Oc2c(NC1)cc(cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNc2c(O1)ccc(c2)C
• InChI: InChI=1S/C12H15NO3/c1-3-15-12(14)11-7-13-9-6-8(2)4-5-10(9)16-11/h4-6,11,13H,3,7H2,1-2H3
• InChIKey: XWBIKKKQPPGDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: ethyl 6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• Synonyms: Ethyl 6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 176383-56-5
• MDL Number: MFCD09038060
• PubChem SID: 162055785
• PubChem CID: 10751450

CALCULATED PROPERTIES

• Acid pKa: 18.233297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8053136
• LogD (pH = 7.4): 1.822665
• Log P: 1.8228908
• Molar Refractivity: 61.1348 cm^3
• Polarizability: 23.166122 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%