2,4-dichloro-7-methylthieno[3,2-d]pyrimidine

• ChemBase ID: 68474
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: c1(nc2c(c(n1)Cl)scc2C)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)c(C)cs2
• InChI: InChI=1S/C7H4Cl2N2S/c1-3-2-12-5-4(3)10-7(9)11-6(5)8/h2H,1H3
• InChIKey: WUXYWALKGQDXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-7-methylthieno[3,2-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-7-methylthieno[3,2-d]pyrimidine
• Synonyms: 2,4-Dichloro-7-methylthieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 35265-83-9
• MDL Number: MFCD08061253
• PubChem SID: 162034205
• PubChem CID: 7147064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.557804
• LogD (pH = 7.4): 3.557804
• Log P: 3.557804
• Molar Refractivity: 52.0963 cm^3
• Polarizability: 20.486992 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+%