2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 278851
• Molecular Formular: C12H16Cl2N2S
• Molecular Mass: 291.23984
• Monoisotopic Mass: 290.04112488
• SMILES: c1(nc(sc1C)CCN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCc1sc(c(n1)c1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C12H14N2S.2ClH/c1-9-12(10-5-3-2-4-6-10)14-11(15-9)7-8-13;;/h2-6H,7-8,13H2,1H3;2*1H
• InChIKey: YGAJDBVTOJCTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233540
• PubChem SID: 164334761
• PubChem CID: 54595017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23524061
• LogD (pH = 7.4): 0.75031745
• Log P: 2.7469227
• Molar Refractivity: 63.5867 cm^3
• Polarizability: 25.97273 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%