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

• ChemBase ID: 268298
• Molecular Formular: C10H13Cl2N3S
• Molecular Mass: 278.20132
• Monoisotopic Mass: 277.02072379
• SMILES: n1c(csc1CCN)c1ccncc1.Cl.Cl
• Canonical SMILES: NCCc1scc(n1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H11N3S.2ClH/c11-4-1-10-13-9(7-14-10)8-2-5-12-6-3-8;;/h2-3,5-7H,1,4,11H2;2*1H
• InChIKey: RTTUOCIRQJAMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622077
• PubChem SID: 164324208
• PubChem CID: 47003272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1051037
• LogD (pH = 7.4): -1.0789157
• Log P: 0.8833895
• Molar Refractivity: 56.3735 cm^3
• Polarizability: 23.287695 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%