4-chloro-5-methyl-6-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 91894
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: s1c2c(c(ncn2)Cl)c(c1c1ccccc1)C
• Canonical SMILES: Clc1ncnc2c1c(C)c(s2)c1ccccc1
• InChI: InChI=1S/C13H9ClN2S/c1-8-10-12(14)15-7-16-13(10)17-11(8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: LRTKDTZXCFGPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-6-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-methyl-6-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-methyl-6-phenylthieno[2,3-d]pyrimidine 97%; 4-chloro-5-methyl-6-phenylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 306934-78-1
• MDL Number: MFCD02179828
• PubChem SID: 162078592
• PubChem CID: 2735772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.274796
• LogD (pH = 7.4): 4.274797
• Log P: 4.274797
• Molar Refractivity: 71.8426 cm^3
• Polarizability: 28.715706 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-132°C
• Hydrophobicity(logP): 3.914

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%