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

• ChemBase ID: 235641
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: c1(ncc(s1)C=O)c1cnccc1
• Canonical SMILES: O=Cc1cnc(s1)c1cccnc1
• InChI: InChI=1S/C9H6N2OS/c12-6-8-5-11-9(13-8)7-2-1-3-10-4-7/h1-6H
• InChIKey: ZNLXETCAQSWLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11846890
• PubChem SID: 164291551
• PubChem CID: 11550137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2725078
• LogD (pH = 7.4): 1.2839302
• Log P: 1.2840782
• Molar Refractivity: 60.5792 cm^3
• Polarizability: 19.405523 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%