4-chloro-6-(thiophen-2-yl)pyrimidine

• ChemBase ID: 114332
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: c1c(c2sccc2)ncnc1Cl
• Canonical SMILES: Clc1ncnc(c1)c1cccs1
• InChI: InChI=1S/C8H5ClN2S/c9-8-4-6(10-5-11-8)7-2-1-3-12-7/h1-5H
• InChIKey: WISVYBFTUYSGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(thiophen-2-yl)pyrimidine
• Synonyms: 4-chloro-6-(2-thienyl)pyrimidine

Database IDs

• MDL Number: MFCD09861717
• PubChem SID: 162100657
• PubChem CID: 24902111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.68418
• LogD (pH = 7.4): 2.684181
• Log P: 2.684181
• Molar Refractivity: 50.2425 cm^3
• Polarizability: 20.089499 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.665

Product Information

• Purity: 95+%