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

• ChemBase ID: 122118
• Molecular Formular: C10H14Cl3N3S
• Molecular Mass: 314.66226
• Monoisotopic Mass: 312.9974015
• SMILES: c1(nc(cs1)CCN)c1cnccc1.Cl.Cl.Cl
• Canonical SMILES: NCCc1csc(n1)c1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C10H11N3S.3ClH/c11-4-3-9-7-14-10(13-9)8-2-1-5-12-6-8;;;/h1-2,5-7H,3-4,11H2;3*1H
• InChIKey: CVKQXWGHGSVBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216471
• PubChem CID: 16424929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.118002
• LogD (pH = 7.4): -1.1798745
• Log P: 0.8833895
• Molar Refractivity: 66.8617 cm^3
• Polarizability: 22.608566 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl