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

• ChemBase ID: 18813
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(nc(c(s1)C=O)C)N1CCCCC1
• Canonical SMILES: O=Cc1sc(nc1C)N1CCCCC1
• InChI: InChI=1S/C10H14N2OS/c1-8-9(7-13)14-10(11-8)12-5-3-2-4-6-12/h7H,2-6H2,1H3
• InChIKey: VMRLGMBBXTUOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Methyl-2-piperidin-1-yl-thiazole-5-carbaldehyde; 4-methyl-2-piperidin-1-yl-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD04624838
• PubChem SID: 160982120
• PubChem CID: 2402636

CALCULATED PROPERTIES

• Log P: 2.2510104
• Molar Refractivity: 58.2699 cm^3
• Polarizability: 21.413082 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2509663
• LogD (pH = 7.4): 2.25101

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%