4-(6-chloropyridin-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 810888
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: Nc1scc(n1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1csc(n1)N
• InChI: InChI=1S/C8H6ClN3S/c9-7-2-1-5(3-11-7)6-4-13-8(10)12-6/h1-4H,(H2,10,12)
• InChIKey: YEHPGCHIUQGCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridin-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(6-chloropyridin-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(6-CHLORO-PYRIDIN-3-YL)-THIAZOL-2-YLAMINE

Database IDs

• CAS Number: 885279-42-5

CALCULATED PROPERTIES

• Acid pKa: 16.664074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1134253
• LogD (pH = 7.4): 2.1268141
• Log P: 2.1269877
• Molar Refractivity: 53.9135 cm^3
• Polarizability: 21.225517 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%