4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidine-2-thiol

• ChemBase ID: 101982
• Molecular Formular: C14H10ClN3OS
• Molecular Mass: 303.7667
• Monoisotopic Mass: 303.02331064
• SMILES: c1(c(noc1C)c1ccc(cc1)Cl)c1nc(ncc1)S
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1c1ccnc(n1)S)C
• InChI: InChI=1S/C14H10ClN3OS/c1-8-12(11-6-7-16-14(20)17-11)13(18-19-8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,16,17,20)
• InChIKey: CPMAFFSFSCPOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidine-2-thiol
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidine-2-thiol
• Synonyms: 4-[3-(4-chlorophenyl)-5-methyl-4-isoxazolyl]-2-pyrimidinethiol

Database IDs

• CAS Number: 685542-51-2
• MDL Number: MFCD04112394
• PubChem SID: 162089927
• PubChem CID: 2745681

CALCULATED PROPERTIES

• Acid pKa: 9.1404295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0559325
• LogD (pH = 7.4): 4.048503
• Log P: 4.056031
• Molar Refractivity: 81.603 cm^3
• Polarizability: 33.144318 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%