2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 18704
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(ncc(s1)C=O)N1CCCCC1
• Canonical SMILES: O=Cc1cnc(s1)N1CCCCC1
• InChI: InChI=1S/C9H12N2OS/c12-7-8-6-10-9(13-8)11-4-2-1-3-5-11/h6-7H,1-5H2
• InChIKey: NWOAHSDBLWFXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(1-Piperidino)thiazole-5-carboxaldehyde; 2-(1-Piperidinyl)thiazole-5-carboxaldehyde; 2-Piperidin-1-yl-1,3-thiazole-5-carboxaldehyde 97%; 2-Piperidino-1,3-thiazole-5-carbaldehyde; 2-哌啶基噻唑-5-甲醛

Database IDs

• CAS Number: 129865-52-7
• MDL Number: MFCD01568826
• PubChem SID: 160982011
• PubChem CID: 1479774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1195817
• LogD (pH = 7.4): 2.1196396
• Log P: 2.1196404
• Molar Refractivity: 53.6784 cm^3
• Polarizability: 19.662827 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°C; 48.5-49.5°C; 63 - 64 °C

Safety Information

• Storage Warning: Harmful; 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%