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

• ChemBase ID: 54926
• Molecular Formular: C6H2Cl2N2S
• Molecular Mass: 205.06448
• Monoisotopic Mass: 203.93157443
• SMILES: c1(nc2c(c(n1)Cl)scc2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)ccs2
• InChI: InChI=1S/C6H2Cl2N2S/c7-5-4-3(1-2-11-4)9-6(8)10-5/h1-2H
• InChIKey: AQECFYPZMBRCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16234-14-3
• MDL Number: MFCD08448158
• PubChem SID: 162059689
• PubChem CID: 12712832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0443828
• LogD (pH = 7.4): 3.0443828
• Log P: 3.0443828
• Molar Refractivity: 47.0551 cm^3
• Polarizability: 18.739944 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%; >97%; 97%