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

• ChemBase ID: 40055
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: c1(ncc(s1)C=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=Cc1cnc(s1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H15N3OS/c18-11-13-10-15-14(19-13)17-8-6-16(7-9-17)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
• InChIKey: IVISAIXHEPBZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Phenylpiperazino)-1,3-thiazole-5-carbaldehyde; 2-(4-Phenylpiperazin-1-yl)-1,3-thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 303987-39-5
• MDL Number: MFCD01568830
• PubChem SID: 162044818
• PubChem CID: 1474869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0059628
• LogD (pH = 7.4): 3.0074944
• Log P: 3.007514
• Molar Refractivity: 78.085 cm^3
• Polarizability: 28.529594 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%