2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 40051
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(ncc(s1)C=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1cnc(s1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H17N3OS/c19-12-14-10-16-15(20-14)18-8-6-17(7-9-18)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
• InChIKey: ICEJWPVGLIEGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Benzylpiperazino)-1,3-thiazole-5-carbaldehyde; 2-(4-Benzylpiperazin-1-yl)-1,3-thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 303987-22-6
• MDL Number: MFCD01568829
• PubChem SID: 162044814
• PubChem CID: 1474677

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8498267
• LogD (pH = 7.4): 2.7951393
• Log P: 2.8408668
• Molar Refractivity: 82.1991 cm^3
• Polarizability: 30.745407 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%