2-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidine

• ChemBase ID: 260088
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1c(scc1CCl)c1ncccn1
• Canonical SMILES: ClCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C8H6ClN3S/c9-4-6-5-13-8(12-6)7-10-2-1-3-11-7/h1-3,5H,4H2
• InChIKey: FNBLVIJYQKKYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidine
• IUPAC Traditional name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidine
• Synonyms: 4-(chloromethyl)-2-(pyrimidin-2-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD12093742
• PubChem SID: 164315998
• PubChem CID: 43622191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1545348
• LogD (pH = 7.4): 2.1545348
• Log P: 2.1545348
• Molar Refractivity: 72.6519 cm^3
• Polarizability: 19.679796 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%