2,4-dichlorothieno[2,3-d]pyrimidine

• ChemBase ID: 64788
• Molecular Formular: C6H2Cl2N2S
• Molecular Mass: 205.06448
• Monoisotopic Mass: 203.93157443
• SMILES: n1c(Cl)c2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc(Cl)c2c(n1)scc2
• InChI: InChI=1S/C6H2Cl2N2S/c7-4-3-1-2-11-5(3)10-6(8)9-4/h1-2H
• InChIKey: HRXNGIQKOWQHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dichlorothieno[2,3-d]pyrimidine
• Synonyms: 2,4-Dichlorothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 18740-39-1
• MDL Number: MFCD09743991
• PubChem SID: 162030527
• PubChem CID: 12217324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0259945
• LogD (pH = 7.4): 3.0259945
• Log P: 3.0259945
• Molar Refractivity: 47.3797 cm^3
• Polarizability: 18.110962 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: >97%; 97%