ethyl 4-nitrosopiperazine-1-carboxylate

• ChemBase ID: 131014
• Molecular Formular: C7H13N3O3
• Molecular Mass: 187.19642
• Monoisotopic Mass: 187.09569129
• SMILES: CCOC(=O)N1CCN(CC1)N=O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)N=O
• InChI: InChI=1S/C7H13N3O3/c1-2-13-7(11)9-3-5-10(8-12)6-4-9/h2-6H2,1H3
• InChIKey: OYHRVILJSHWJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-nitrosopiperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-nitrosopiperazine-1-carboxylate
• Synonyms: 4-Nitrosopiperazine-1-carboxylic acid ethyl ester; Ethyl 4-nitrosopiperazine-1-carboxylate

Database IDs

• CAS Number: 13256-15-0
• MDL Number: MFCD00057354
• PubChem SID: 162225292
• PubChem CID: 25808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08832964
• LogD (pH = 7.4): 0.088721804
• Log P: 0.088726826
• Molar Refractivity: 46.744 cm^3
• Polarizability: 17.402246 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow

Safety Information

• RTECS: TL1470000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C