1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 274169
• Molecular Formular: C12H15Cl2FN2S
• Molecular Mass: 309.2303032
• Monoisotopic Mass: 308.03170307
• SMILES: c1(sc(c(n1)C)C(N)C)c1c(F)cccc1.Cl.Cl
• Canonical SMILES: Fc1ccccc1c1nc(c(s1)C(N)C)C.Cl.Cl
• InChI: InChI=1S/C12H13FN2S.2ClH/c1-7(14)11-8(2)15-12(16-11)9-5-3-4-6-10(9)13;;/h3-7H,14H2,1-2H3;2*1H
• InChIKey: KOPKBJZROWLAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine dihydrochloride
• Synonyms: 1-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18785621
• PubChem SID: 164330079
• PubChem CID: 54593051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22214448
• LogD (pH = 7.4): 1.2445447
• Log P: 2.6056638
• Molar Refractivity: 73.8522 cm^3
• Polarizability: 25.00321 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%