2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(thiophen-2-yl)acetonitrile

• ChemBase ID: 252822
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: N1(C(c2sccc2)C#N)CCN(C(=O)CCl)CC1
• Canonical SMILES: N#CC(c1cccs1)N1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C12H14ClN3OS/c13-8-12(17)16-5-3-15(4-6-16)10(9-14)11-2-1-7-18-11/h1-2,7,10H,3-6,8H2
• InChIKey: AKIVUJWQRCKKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(thiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(thiophen-2-yl)acetonitrile
• Synonyms: [4-(chloroacetyl)piperazin-1-yl](thien-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD08691164
• PubChem SID: 164308732
• PubChem CID: 16227447

CALCULATED PROPERTIES

• Acid pKa: 12.935944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1860273
• LogD (pH = 7.4): 1.1867595
• Log P: 1.1867702
• Molar Refractivity: 71.3743 cm^3
• Polarizability: 27.457602 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%