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

• ChemBase ID: 244152
• Molecular Formular: C11H13Cl3N2S
• Molecular Mass: 311.65832
• Monoisotopic Mass: 309.98650247
• SMILES: c1(nc(cs1)CCN)c1c(Cl)cccc1.Cl.Cl
• Canonical SMILES: NCCc1csc(n1)c1ccccc1Cl.Cl.Cl
• InChI: InChI=1S/C11H11ClN2S.2ClH/c12-10-4-2-1-3-9(10)11-14-8(5-6-13)7-15-11;;/h1-4,7H,5-6,13H2;2*1H
• InChIKey: OOVQLRHNOJPUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628458
• PubChem SID: 164300062
• PubChem CID: 71757427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28443363
• LogD (pH = 7.4): 0.6420106
• Log P: 2.7051065
• Molar Refractivity: 73.8234 cm^3
• Polarizability: 25.381186 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%