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

• ChemBase ID: 101808
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: n1c(nccc1c1sccc1)Cl
• Canonical SMILES: Clc1nccc(n1)c1cccs1
• InChI: InChI=1S/C8H5ClN2S/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H
• InChIKey: DTDHCBGOLGIIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(thiophen-2-yl)pyrimidine
• Synonyms: 2-chloro-4-thien-2-ylpyrimidine

Database IDs

• CAS Number: 83726-75-4
• MDL Number: MFCD08690327
• PubChem SID: 162088430
• PubChem CID: 14117941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7685094
• LogD (pH = 7.4): 2.7685096
• Log P: 2.7685096
• Molar Refractivity: 49.875 cm^3
• Polarizability: 20.150946 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%