methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

• ChemBase ID: 88351
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1c2cccc(c2OC(C1=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1OC(C)C(=O)N2
• InChI: InChI=1S/C11H11NO4/c1-6-10(13)12-8-5-3-4-7(9(8)16-6)11(14)15-2/h3-6H,1-2H3,(H,12,13)
• InChIKey: GIGQICZQCCFCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
• IUPAC Traditional name: methyl 2-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-8-carboxylate
• Synonyms: 3,4-Dihydro-8-(methoxycarbonyl)-2-methyl-3-oxo-2H-1,4-benzoxazine; Methyl 3,4-dihydro-2-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxylate

Database IDs

• PubChem SID: 162104633
• PubChem CID: 51341995

CALCULATED PROPERTIES

• Acid pKa: 11.37777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3268546
• LogD (pH = 7.4): 1.3268117
• Log P: 1.3268552
• Molar Refractivity: 57.3443 cm^3
• Polarizability: 21.483438 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon