2-(pyridin-4-yl)-1,3-thiazol-4-amine

• ChemBase ID: 811016
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: Nc1nc(sc1)c1ccncc1
• Canonical SMILES: Nc1csc(n1)c1ccncc1
• InChI: InChI=1S/C8H7N3S/c9-7-5-12-8(11-7)6-1-3-10-4-2-6/h1-5H,9H2
• InChIKey: HXLWCOMRAKZZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89401-67-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.201197
• LogD (pH = 7.4): 1.204624
• Log P: 1.204668
• Molar Refractivity: 59.225 cm^3
• Polarizability: 18.60073 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%