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

• ChemBase ID: 40261
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: c1(ncc(s1)C=O)N1CCN(CC1)C
• Canonical SMILES: O=Cc1cnc(s1)N1CCN(CC1)C
• InChI: InChI=1S/C9H13N3OS/c1-11-2-4-12(5-3-11)9-10-6-8(7-13)14-9/h6-7H,2-5H2,1H3
• InChIKey: TUJAFVJUJXMFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Methylpiperazino)-1,3-thiazole-5-carbaldehyde; 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde; 2-(4-Methyl-1-piperazinyl)thiazole-5-carboxaldehyde; 2-(4-甲基-1-哌嗪基)噻唑-5-甲醛

Database IDs

• CAS Number: 320423-50-5
• MDL Number: MFCD01568852
• PubChem SID: 162045024
• PubChem CID: 1490234

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4065527
• LogD (pH = 7.4): 1.0943705
• Log P: 1.1163938
• Molar Refractivity: 57.5865 cm^3
• Polarizability: 21.192307 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 99%