ethyl 6-nitro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 61891
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: [N+](=O)(c1cc2NCC(Oc2cc1)C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)C1CNc2c(O1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5/c1-2-17-11(14)10-6-12-8-5-7(13(15)16)3-4-9(8)18-10/h3-5,10,12H,2,6H2,1H3
• InChIKey: YKLKADMWGXJPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-nitro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: ethyl 6-nitro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• Synonyms: Ethyl 6-nitro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 68281-45-8
• MDL Number: MFCD20921579
• PubChem SID: 162027630
• PubChem CID: 20379906

CALCULATED PROPERTIES

• Acid pKa: 16.024595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2489142
• LogD (pH = 7.4): 1.2494467
• Log P: 1.2494535
• Molar Refractivity: 63.4183 cm^3
• Polarizability: 23.390942 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%