1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride

• ChemBase ID: 252630
• Molecular Formular: C14H18ClN3S
• Molecular Mass: 295.83082
• Monoisotopic Mass: 295.09099627
• SMILES: n1c(scc1CN1CCNCC1)c1ccccc1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1csc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C14H17N3S.ClH/c1-2-4-12(5-3-1)14-16-13(11-18-14)10-17-8-6-15-7-9-17;/h1-5,11,15H,6-10H2;1H
• InChIKey: YSORTRTUYOZOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448710
• PubChem SID: 164308540
• PubChem CID: 16351540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9762015
• LogD (pH = 7.4): 0.337748
• Log P: 2.1437492
• Molar Refractivity: 85.1439 cm^3
• Polarizability: 29.922104 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%
• Salt Data: HCl