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

• ChemBase ID: 77471
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: n1c(c2ccncc2)sc(c1C)C=O
• Canonical SMILES: O=Cc1sc(nc1C)c1ccncc1
• InChI: InChI=1S/C10H8N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-6H,1H3
• InChIKey: DBJGBXWDMYPPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 5-Formyl-4-methyl-2-(pyridin-4-yl)-1,3-thiazole; 4-Methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carboxaldehyde 97%; 4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 892502-19-1
• MDL Number: MFCD09817496
• PubChem SID: 162042343
• PubChem CID: 24229586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4129242
• LogD (pH = 7.4): 1.4154165
• Log P: 1.4154483
• Molar Refractivity: 65.1707 cm^3
• Polarizability: 21.157562 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168.5-170°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold/Store under Argon

Product Information

• Purity: 97%