2,4-dichloro-6-methylthieno[3,2-d]pyrimidine

• ChemBase ID: 63240
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: c1(nc(nc2cc(sc12)C)Cl)Cl
• Canonical SMILES: Clc1nc2cc(sc2c(n1)Cl)C
• InChI: InChI=1S/C7H4Cl2N2S/c1-3-2-4-5(12-3)6(8)11-7(9)10-4/h2H,1H3
• InChIKey: ZDKZDOFEASCBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylthieno[3,2-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-methylthieno[3,2-d]pyrimidine
• Synonyms: 2,4-Dichloro-6-methyl-thieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 35265-82-8
• MDL Number: MFCD10000842
• PubChem SID: 162028979
• PubChem CID: 12724268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6902435
• LogD (pH = 7.4): 3.6902435
• Log P: 3.6902435
• Molar Refractivity: 52.1114 cm^3
• Polarizability: 20.488705 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%