ethyl 4-chloro-2-(thiophen-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 86652
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: n1c(nc(c(c1)C(=O)OCC)Cl)c1cccs1
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)c1cccs1
• InChI: InChI=1S/C11H9ClN2O2S/c1-2-16-11(15)7-6-13-10(14-9(7)12)8-4-3-5-17-8/h3-6H,2H2,1H3
• InChIKey: HOWISTVCYDJBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(thiophen-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(thiophen-2-yl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloro-2-(thien-2-yl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00662782
• PubChem SID: 162073768
• PubChem CID: 2799726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.300534
• LogD (pH = 7.4): 3.3005342
• Log P: 3.3005342
• Molar Refractivity: 77.6633 cm^3
• Polarizability: 25.777191 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant