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

• ChemBase ID: 231530
• Molecular Formular: C9H8Cl2N2S
• Molecular Mass: 247.14422
• Monoisotopic Mass: 245.97852463
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CCl
• Canonical SMILES: ClCc1nc(Cl)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H8Cl2N2S/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3
• InChIKey: OHVYKBHIJQAUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88203-19-4
• MDL Number: MFCD03970013
• PubChem SID: 164287440
• PubChem CID: 2402141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3759027
• LogD (pH = 7.4): 4.3759027
• Log P: 4.3759027
• Molar Refractivity: 61.3562 cm^3
• Polarizability: 23.251781 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%