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

• ChemBase ID: 41726
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNc2c(O1)cccc2
• InChI: InChI=1S/C11H13NO3/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10/h3-6,10,12H,2,7H2,1H3
• InChIKey: FGYXHLIMQKWPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22244-22-0
• MDL Number: MFCD01663859
• PubChem SID: 162046489
• PubChem CID: 31090

CALCULATED PROPERTIES

• Acid pKa: 18.117666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2951642
• LogD (pH = 7.4): 1.3092862
• Log P: 1.3094693
• Molar Refractivity: 56.0936 cm^3
• Polarizability: 21.406487 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 90% Tech; 98%