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

• ChemBase ID: 252841
• Molecular Formular: C12H16ClN3S2
• Molecular Mass: 301.85854
• Monoisotopic Mass: 301.04741721
• SMILES: c1(nc(cs1)CN1CCNCC1)c1cscc1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1csc(n1)c1cscc1.Cl
• InChI: InChI=1S/C12H15N3S2.ClH/c1-6-16-8-10(1)12-14-11(9-17-12)7-15-4-2-13-3-5-15;/h1,6,8-9,13H,2-5,7H2;1H
• InChIKey: NBFYZAASDNYXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692018
• PubChem SID: 164308751
• PubChem CID: 16382665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1946714
• LogD (pH = 7.4): 0.11885845
• Log P: 1.9241911
• Molar Refractivity: 82.2497 cm^3
• Polarizability: 28.571575 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%
• Salt Data: HCl