1-benzyl-4-nitrosopiperazine

• ChemBase ID: 161676
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C1N(CCN(C1)Cc1ccccc1)N=O
• Canonical SMILES: O=NN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H15N3O/c15-12-14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: PZNHQMMDZKTYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-nitrosopiperazine
• IUPAC Traditional name: 1-benzyl-4-nitrosopiperazine
• Synonyms: 1-Nitroso-4-(phenylmethyl)piperazine; 1-Benzyl-4-nitrosopiperazine

Database IDs

• CAS Number: 40675-45-4
• PubChem SID: 162255811
• PubChem CID: 218466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6872071
• LogD (pH = 7.4): 1.0471267
• Log P: 1.6102065
• Molar Refractivity: 60.7132 cm^3
• Polarizability: 22.796944 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Tan Solid
• Melting Point: 56-58°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Manetti, D., et al.: J. Med. Chem., 48, 6491 (2005)