4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 232936
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c12c(nc(nc1Cl)C)scc2c1ccccc1
• Canonical SMILES: Cc1nc(Cl)c2c(n1)scc2c1ccccc1
• InChI: InChI=1S/C13H9ClN2S/c1-8-15-12(14)11-10(7-17-13(11)16-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: MHSRBJIRDADQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 83548-61-2
• MDL Number: MFCD03030424
• PubChem SID: 164288846
• PubChem CID: 2531878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.28245
• LogD (pH = 7.4): 4.282466
• Log P: 4.282466
• Molar Refractivity: 71.6417 cm^3
• Polarizability: 28.7205 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%