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

• ChemBase ID: 101533
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c1(nc(c(s1)C=O)C)c1cnccc1
• Canonical SMILES: O=Cc1sc(nc1C)c1cccnc1
• InChI: InChI=1S/C10H8N2OS/c1-7-9(6-13)14-10(12-7)8-3-2-4-11-5-8/h2-6H,1H3
• InChIKey: KHHZRQVJLBGSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 958443-39-5
• MDL Number: MFCD12198119
• PubChem SID: 162086797
• PubChem CID: 43811058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4039221
• LogD (pH = 7.4): 1.4153008
• Log P: 1.4154483
• Molar Refractivity: 65.1707 cm^3
• Polarizability: 21.159975 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%