ethyl carbamoylformate

• ChemBase ID: 102672
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: CCOC(=O)C(=O)N
• Canonical SMILES: CCOC(=O)C(=O)N
• InChI: InChI=1S/C4H7NO3/c1-2-8-4(7)3(5)6/h2H2,1H3,(H2,5,6)
• InChIKey: RZMZBHSKPLVQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl carbamoylformate
• IUPAC Traditional name: ethyl carbamoylformate
• Synonyms: ethyl 2-amino-2-oxoacetate; Ethyl oxamate; OXAMIC ACID ETHYL ESTER; Ethyl oxamate; 草氨酸乙酯

Database IDs

• CAS Number: 617-36-7
• EC Number: 210-512-8
• MDL Number: MFCD00008005
• Beilstein Number: 506728
• PubChem SID: 24894550; 162090314; 24886880
• PubChem CID: 69238

CALCULATED PROPERTIES

• Acid pKa: 12.406755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3346588
• LogD (pH = 7.4): -0.33465502
• Log P: -0.33465883
• Molar Refractivity: 25.7785 cm^3
• Polarizability: 10.216584 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C; 113-116 °C(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (N); 95+%; 98%
• Grade: puriss.
• Linear Formula: NH2COCOOC2H5

DETAILS

MP Biomedicals - 02102548

Crystalline

Sigma Aldrich - E43209

Packaging
10, 100 g in glass bottle