4-chloro-2-(chloromethyl)thieno[3,2-d]pyrimidine

• ChemBase ID: 59218
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: c1cc2c(s1)c(nc(n2)CCl)Cl
• Canonical SMILES: ClCc1nc(Cl)c2c(n1)ccs2
• InChI: InChI=1S/C7H4Cl2N2S/c8-3-5-10-4-1-2-12-6(4)7(9)11-5/h1-2H,3H2
• InChIKey: LZDCMEOZULXJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17069594
• PubChem SID: 162063981
• PubChem CID: 20094142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.235905
• LogD (pH = 7.4): 3.235905
• Log P: 3.235905
• Molar Refractivity: 50.9341 cm^3
• Polarizability: 20.391607 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false