4-tert-butyl 6-methyl 3,4-dihydro-2H-1,4-benzoxazine-4,6-dicarboxylate

• ChemBase ID: 43470
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: N1(C(=O)OC(C)(C)C)c2cc(C(=O)OC)ccc2OCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)N(CCO2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(18)16-7-8-20-12-6-5-10(9-11(12)16)13(17)19-4/h5-6,9H,7-8H2,1-4H3
• InChIKey: HQKCVTJZDCCIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 6-methyl 3,4-dihydro-2H-1,4-benzoxazine-4,6-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 6-methyl 2,3-dihydro-1,4-benzoxazine-4,6-dicarboxylate
• Synonyms: 4-(tert-Butyl) 6-methyl 2,3-dihydro-4H-1,4-benzoxazine-4,6-dicarboxylate

Database IDs

• MDL Number: MFCD12025908
• PubChem SID: 162048233
• PubChem CID: 45588251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4225538
• LogD (pH = 7.4): 2.4225538
• Log P: 2.4225538
• Molar Refractivity: 75.9856 cm^3
• Polarizability: 29.528996 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%