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

• ChemBase ID: 19305
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: n1c(sc(c1OC)C=O)N1CCCCC1
• Canonical SMILES: COc1nc(sc1C=O)N1CCCCC1
• InChI: InChI=1S/C10H14N2O2S/c1-14-9-8(7-13)15-10(11-9)12-5-3-2-4-6-12/h7H,2-6H2,1H3
• InChIKey: KRQQTULNLBSOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-methoxy-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Methoxy-2-piperidin-1-yl-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD08688104
• PubChem SID: 160982612
• PubChem CID: 18525382

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5564265
• LogD (pH = 7.4): 2.5564265
• Log P: 2.5564265
• Molar Refractivity: 60.4551 cm^3
• Polarizability: 22.211327 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false