1-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}piperazine

• ChemBase ID: 117447
• Molecular Formular: C14H16ClN3S
• Molecular Mass: 293.81494
• Monoisotopic Mass: 293.07534621
• SMILES: n1c(csc1CN1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)CN1CCNCC1
• InChI: InChI=1S/C14H16ClN3S/c15-12-3-1-11(2-4-12)13-10-19-14(17-13)9-18-7-5-16-6-8-18/h1-4,10,16H,5-9H2
• InChIKey: IGZCJKHGXSLOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}piperazine
• Synonyms: 1-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD11986920
• PubChem SID: 162102468
• PubChem CID: 28750262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37381625
• LogD (pH = 7.4): 0.9407218
• Log P: 2.747794
• Molar Refractivity: 79.4605 cm^3
• Polarizability: 32.44532 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.03

Product Information

• Purity: 95+%