(E)-N'-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethenimidamide

• ChemBase ID: 297531
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1ccc2c(c1)N(C(=O)CO2)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\CN1C(=O)COc2c1cccc2)/N
• InChI: InChI=1S/C10H11N3O3/c11-9(12-15)5-13-7-3-1-2-4-8(7)16-6-10(13)14/h1-4,15H,5-6H2,(H2,11,12)
• InChIKey: LXJPDXVVCLYIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(3-oxo-2H-1,4-benzoxazin-4-yl)ethenimidamide
• Synonyms: N-Hydroxy-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamidine; 2-(2,3-Dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)acetamidoxime; 3-Oxo-2,3-dihydro-4H-1,4-benzoxazine-4-acetamidoxime; N-羟基-2-(3-氧-2,3-二羟基-4H-苯并噁嗪-4-基)乙脒

Database IDs

• MDL Number: MFCD05864447
• PubChem SID: 180683062
• PubChem CID: 45925666

CALCULATED PROPERTIES

• Acid pKa: 10.048505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6645981
• LogD (pH = 7.4): -0.6449783
• Log P: -0.6436328
• Molar Refractivity: 55.7916 cm^3
• Polarizability: 21.460287 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A