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

• ChemBase ID: 58291
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1c(scc1CCN)c1ccncc1
• Canonical SMILES: NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C10H11N3S/c11-4-1-9-7-14-10(13-9)8-2-5-12-6-3-8/h2-3,5-7H,1,4,11H2
• InChIKey: HMCNIFZEHKXHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethanamine
• Synonyms: [2-(2-Pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amine; 2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethanamine

Database IDs

• CAS Number: 938283-17-1
• MDL Number: MFCD09724097
• PubChem SID: 162063054
• PubChem CID: 18523684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.109539
• LogD (pH = 7.4): -1.1814139
• Log P: 0.8833895
• Molar Refractivity: 66.8617 cm^3
• Polarizability: 22.605967 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false