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

• ChemBase ID: 288531
• Molecular Formular: C5H2ClN3S
• Molecular Mass: 171.60748
• Monoisotopic Mass: 170.96579576
• SMILES: Clc1c2c(scn2)ncn1
• Canonical SMILES: Clc1ncnc2c1ncs2
• InChI: InChI=1S/C5H2ClN3S/c6-4-3-5(8-1-7-4)10-2-9-3/h1-2H
• InChIKey: HGYFXAHDBRHZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13316-12-6
• PubChem SID: 180674062
• PubChem CID: 263007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3816453
• LogD (pH = 7.4): 1.3816453
• Log P: 1.3816453
• Molar Refractivity: 39.6117 cm^3
• Polarizability: 15.244718 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%