4-chloro-2-(dichloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase ID: 234001
• Molecular Formular: C9H7Cl3N2S
• Molecular Mass: 281.58928
• Monoisotopic Mass: 279.93955227
• SMILES: c12c(c(nc(n1)C(Cl)Cl)Cl)c(c(s2)C)C
• Canonical SMILES: ClC(c1nc(Cl)c2c(n1)sc(c2C)C)Cl
• InChI: InChI=1S/C9H7Cl3N2S/c1-3-4(2)15-9-5(3)7(12)13-8(14-9)6(10)11/h6H,1-2H3
• InChIKey: UNSJQMFFXAPWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(dichloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(dichloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-(dichloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 128276-98-2
• MDL Number: MFCD06660697
• PubChem SID: 164289911
• PubChem CID: 3688854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.861235
• LogD (pH = 7.4): 4.861235
• Log P: 4.861235
• Molar Refractivity: 66.5788 cm^3
• Polarizability: 25.162567 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%