1-ethyl-1-nitrosourea

• ChemBase ID: 127262
• Molecular Formular: C3H7N3O2
• Molecular Mass: 117.10658
• Monoisotopic Mass: 117.05382648
• SMILES: CCN(N=O)C(=O)N
• Canonical SMILES: CCN(C(=O)N)N=O
• InChI: InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
• InChIKey: FUSGACRLAFQQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-nitrosourea; 3-ethyl-3-nitrosourea
• IUPAC Systematic name: 1-Ethyl-1-nitrosourea
• IUPAC Traditional name: N-ethyl-N-nitrosourea; 3-ethyl-3-nitrosourea
• Synonyms: N-Ethylnitrosourea; N-Ethyl-N-nitrosourea; Nitrosoethylurea; ENU; ENU; N-Ethyl-N-nitrosourea; N-Nitroso-N-ethylurea; N-Ethyl-N-nitroso-urea; 1-Ethyl-1-nitrosourea; NSC 45403; N-Nitroso-N-ethyl Urea, Contains 40% water, 1.8 % AcOH

Database IDs

• CAS Number: 759-73-9
• EC Number: 212-072-2
• MDL Number: MFCD00053635
• Beilstein Number: 1761174
• PubChem SID: 24897640; 162221583; 24897681
• PubChem CID: 12967
• CHEBI ID: 23995
• CHEMBL: 167667
• Chemspider ID: 12427
• KEGG ID: C19178
• Wikipedia Title: ENU

CALCULATED PROPERTIES

• Acid pKa: 14.601915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17319152
• LogD (pH = 7.4): -0.17319149
• Log P: -0.17319152
• Molar Refractivity: 28.145 cm^3
• Polarizability: 9.836974 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO - 50 mg in 0.5 ml DMSO gives a clear yellow solution; with a few small insoluble parti
• Apperance: Orange Paste
• Melting Point: 103-104°C (dec)
• Partition Coefficient: 0.208
• pKa: 12.317
• pKb: 1.680

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Unstable at RT, Contains approximately 40% Water, 2.0% Acetic
• RTECS: YT3150000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-46-61-20/21/22; r45, r46, r61, r20/21/22
• Safety Statements: 53-22-36/37/39-45; s22, s36/37/39, s45
• GHS Pictograms: gHS health hazard; gHS skull and crossbones; GHS06; GHS08
• GHS Signal Word: DANGER; Danger
• LD50: 300 mg kg^-1 (oral, rat)
• GHS Hazard statements: 301, 312, 332, 350, 360; H301-H312-H332-H350-H360
• GHS Precautionary statements: 280, 308+313; P201-P280-P301 + P310-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Contains: aqueous acetic acid as stabilizer

DETAILS

Sigma Aldrich - N8509

Biochem/physiol Actions
DNA alkylating agent that is carcinogenic in many animal species. Induces benign and malignant tumors of numerous types, including the nervous tissue, stomach, esophagus, pancreas, respiratory tract, intestine, lymphoreticular tissues, skin, and kidney.
包装
Weight on dry basis.

Sigma Aldrich - N3385

Biochem/physiol Actions
DNA alkylating agent that is carcinogenic in many animal species. Induces benign and malignant tumors of numerous types, including the nervous tissue, stomach, esophagus, pancreas, respiratory tract, intestine, lymphoreticular tissues, skin, and kidney.
Caution
Injecting any compatible solvent permits preparation of any desired strength solution without exposure.
包装
Packaged in a 100 mL serum bottle with butyl rubber stopper and aluminum tear seal.
Reconstitution
Dissolving the contents in 100 mL of solvent yields a 1% solution.
法律信息
Isopac is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N526100

Precursor of Diazoethane

REFERENCES

• 1. Chemistry--A European Journal, 15(12)
• 2923-2931, (12)
• Journal of the American Chemical Society, 129(12)
• 6210-6215, (2007).