2-(2-hydroxyethyl)-6-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 42194
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: c1cc(cc2c1OC(C(=O)N2)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCC1Oc2ccc(cc2NC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c13-4-3-9-10(14)11-7-5-6(12(15)16)1-2-8(7)17-9/h1-2,5,9,13H,3-4H2,(H,11,14)
• InChIKey: UUCMEEZSTSDRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2-(2-Hydroxyethyl)-6-nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 191096-51-2
• MDL Number: MFCD03848652
• PubChem SID: 162046957
• PubChem CID: 3740138

CALCULATED PROPERTIES

• Acid pKa: 11.235437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27641138
• LogD (pH = 7.4): 0.27635187
• Log P: 0.27641216
• Molar Refractivity: 59.0528 cm^3
• Polarizability: 21.492025 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%