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

• ChemBase ID: 42736
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(ncc(s1)C=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1cnc(s1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H18N2OS/c19-12-15-11-17-16(20-15)18-8-6-14(7-9-18)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2
• InChIKey: FHIMEHYUGUTTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Benzylpiperidino)-1,3-thiazole-5-carbaldehyde; 2-(4-Benzylpiperidin-1-yl)-1,3-thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 886362-09-0
• MDL Number: MFCD08276935
• PubChem SID: 162047499
• PubChem CID: 18526055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9849734
• LogD (pH = 7.4): 3.9850314
• Log P: 3.985032
• Molar Refractivity: 82.923 cm^3
• Polarizability: 30.984142 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

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

Product Information

• Purity: >95%