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

• ChemBase ID: 43110
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C12H15NO3/c1-3-15-12(14)11-8-13(2)9-6-4-5-7-10(9)16-11/h4-7,11H,3,8H2,1-2H3
• InChIKey: DQFSXFFUZUKZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54442-28-3
• MDL Number: MFCD08275093
• PubChem SID: 162047873
• PubChem CID: 10608998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9447267
• LogD (pH = 7.4): 1.9447349
• Log P: 1.944735
• Molar Refractivity: 60.3284 cm^3
• Polarizability: 23.241282 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; >95%