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

• ChemBase ID: 43471
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c12N(CCOc2ccc(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)N(C)CCO2
• InChI: InChI=1S/C11H13NO3/c1-12-5-6-15-10-4-3-8(7-9(10)12)11(13)14-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: WKTVFSQCCDLERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025909
• PubChem SID: 162048234
• PubChem CID: 45588252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7555679
• LogD (pH = 7.4): 1.7555704
• Log P: 1.7555704
• Molar Refractivity: 57.0061 cm^3
• Polarizability: 21.377048 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%