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

• ChemBase ID: 236364
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: c1(ncc(s1)C=O)c1ccncc1
• Canonical SMILES: O=Cc1cnc(s1)c1ccncc1
• InChI: InChI=1S/C9H6N2OS/c12-6-8-5-11-9(13-8)7-1-3-10-4-2-7/h1-6H
• InChIKey: NJPWEWURYDJIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11846891
• PubChem SID: 164292274
• PubChem CID: 45480251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2815455
• LogD (pH = 7.4): 1.2840462
• Log P: 1.2840782
• Molar Refractivity: 60.5792 cm^3
• Polarizability: 19.403116 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%