2-[4-(2-chloroacetyl)piperazin-1-yl]-3-methylbutanenitrile

• ChemBase ID: 252821
• Molecular Formular: C11H18ClN3O
• Molecular Mass: 243.73312
• Monoisotopic Mass: 243.11383989
• SMILES: N1(C(=O)CCl)CCN(C(C#N)C(C)C)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(C(C)C)C#N
• InChI: InChI=1S/C11H18ClN3O/c1-9(2)10(8-13)14-3-5-15(6-4-14)11(16)7-12/h9-10H,3-7H2,1-2H3
• InChIKey: CUOXUUYLMGOTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-3-methylbutanenitrile
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-3-methylbutanenitrile
• Synonyms: 2-[4-(chloroacetyl)piperazin-1-yl]-3-methylbutanenitrile

Database IDs

• MDL Number: MFCD08691163
• PubChem SID: 164308731
• PubChem CID: 16227446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7882927
• LogD (pH = 7.4): 0.7936501
• Log P: 0.7937188
• Molar Refractivity: 63.616 cm^3
• Polarizability: 24.70052 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.091

Product Information

• Purity: 95%