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

• ChemBase ID: 244266
• Molecular Formular: C11H13Cl2FN2S
• Molecular Mass: 295.2037232
• Monoisotopic Mass: 294.01605301
• SMILES: n1c(scc1CCN)c1ccc(cc1)F.Cl.Cl
• Canonical SMILES: NCCc1csc(n1)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C11H11FN2S.2ClH/c12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;;/h1-4,7H,5-6,13H2;2*1H
• InChIKey: MLEIXWAFVNXLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628490
• PubChem SID: 164300176
• PubChem CID: 71757464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7460822
• LogD (pH = 7.4): 0.1782702
• Log P: 2.243764
• Molar Refractivity: 69.235 cm^3
• Polarizability: 23.154846 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%