2,4-dichloro-6H,7H-thieno[3,2-d]pyrimidine

• ChemBase ID: 180307
• Molecular Formular: C6H4Cl2N2S
• Molecular Mass: 207.08036
• Monoisotopic Mass: 205.9472245
• SMILES: c1(nc2c(c(n1)Cl)SCC2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CCS2
• InChI: InChI=1S/C6H4Cl2N2S/c7-5-4-3(1-2-11-4)9-6(8)10-5/h1-2H2
• InChIKey: CUVQFHMQHBMFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6H,7H-thieno[3,2-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6H,7H-thieno[3,2-d]pyrimidine
• Synonyms: 2,4-Dichloro-6,7-dihyrothieno[3,2-d]pyrimidine; 2,4-Dichloro-6,7-dihydrothieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 74901-69-2
• MDL Number: MFCD11109461
• PubChem SID: 164236217
• PubChem CID: 45789967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3766587
• LogD (pH = 7.4): 2.3766587
• Log P: 2.3766587
• Molar Refractivity: 49.6269 cm^3
• Polarizability: 18.518093 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%