2-(pyridin-2-yl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 257791
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: n1c(scc1C=O)c1ncccc1
• Canonical SMILES: O=Cc1csc(n1)c1ccccn1
• InChI: InChI=1S/C9H6N2OS/c12-5-7-6-13-9(11-7)8-3-1-2-4-10-8/h1-6H
• InChIKey: NPVUCLKAKKBRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(pyridin-2-yl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-pyridin-2-yl-1,3-thiazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06340092
• PubChem SID: 164313701
• PubChem CID: 2125337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.212029
• LogD (pH = 7.4): 2.212032
• Log P: 2.212032
• Molar Refractivity: 60.0379 cm^3
• Polarizability: 19.411064 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%