ethyl (N'-hydroxycarbamimidoyl)formate

• ChemBase ID: 139540
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: CCOC(=O)/C(=N/O)/N
• Canonical SMILES: CCOC(=O)/C(=N/O)/N
• InChI: InChI=1S/C4H8N2O3/c1-2-9-4(7)3(5)6-8/h8H,2H2,1H3,(H2,5,6)
• InChIKey: QGYKRMZPOOILBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (N'-hydroxycarbamimidoyl)formate
• IUPAC Traditional name: ethyl (N'-hydroxycarbamimidoyl)formate
• Synonyms: ethyl (N'-hydroxycarbamimidoyl)formate; Amino-hydroxyimino-acetic acid ethyl ester; Ethyl 2-oximinooxamate; 2-肟基草氨酸乙酯

Database IDs

• CAS Number: 10489-74-4
• MDL Number: MFCD03013442
• PubChem SID: 162233788; 24873919
• PubChem CID: 9614369

CALCULATED PROPERTIES

• Acid pKa: 7.4138527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27325886
• LogD (pH = 7.4): -0.56040925
• Log P: -0.26801237
• Molar Refractivity: 29.7223 cm^3
• Polarizability: 11.577529 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C; 99-103 °C(lit.)
• Hydrophobicity(logP): 0.118

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: HONHC(NH)CO2C2H5

DETAILS

Sigma Aldrich - 519588

Packaging
1, 5 g in glass bottle