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

• ChemBase ID: 236225
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: c1(ncc(s1)C=O)c1ncccc1
• Canonical SMILES: O=Cc1cnc(s1)c1ccccn1
• InChI: InChI=1S/C9H6N2OS/c12-6-7-5-11-9(13-7)8-3-1-2-4-10-8/h1-6H
• InChIKey: NNTVZJDMWDWYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(pyridin-2-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(pyridin-2-yl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD11846889
• PubChem SID: 164292135
• PubChem CID: 53403772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6699257
• LogD (pH = 7.4): 1.6699284
• Log P: 1.6699286
• Molar Refractivity: 60.2072 cm^3
• Polarizability: 19.414904 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%