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

• ChemBase ID: 241321
• Molecular Formular: C10H13Cl2N3S
• Molecular Mass: 278.20132
• Monoisotopic Mass: 277.02072379
• SMILES: n1c(scc1CCN)c1ccncc1.Cl.Cl
• Canonical SMILES: NCCc1csc(n1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H11N3S.2ClH/c11-4-1-9-7-14-10(13-9)8-2-5-12-6-3-8;;/h2-3,5-7H,1,4,11H2;2*1H
• InChIKey: QMWMHHZTAFYFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421857
• PubChem SID: 164297231
• PubChem CID: 71756763

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

Physical Property

• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%