5,7-dichloro-[1,3]thiazolo[5,4-d]pyrimidine

• ChemBase ID: 64654
• Molecular Formular: C5HCl2N3S
• Molecular Mass: 206.05254
• Monoisotopic Mass: 204.92682341
• SMILES: n1c2c(c(nc1Cl)Cl)ncs2
• Canonical SMILES: Clc1nc(Cl)c2c(n1)scn2
• InChI: InChI=1S/C5HCl2N3S/c6-3-2-4(11-1-8-2)10-5(7)9-3/h1H
• InChIKey: XYBGDWLYHQAUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-[1,3]thiazolo[5,4-d]pyrimidine
• IUPAC Traditional name: 5,7-dichloro-[1,3]thiazolo[5,4-d]pyrimidine
• Synonyms: 5,7-Dichlorothiazolo[5,4-d]pyrimidine

Database IDs

• CAS Number: 13479-88-4
• MDL Number: MFCD09702027
• PubChem SID: 162030393
• PubChem CID: 609639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2901957
• LogD (pH = 7.4): 2.2901957
• Log P: 2.2901957
• Molar Refractivity: 45.1103 cm^3
• Polarizability: 17.331755 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%