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

• ChemBase ID: 274734
• Molecular Formular: C13H17ClN2OS
• Molecular Mass: 284.80488
• Monoisotopic Mass: 284.07501185
• SMILES: s1c(c(nc1c1ccc(cc1)OC)C)C(N)C.Cl
• Canonical SMILES: COc1ccc(cc1)c1nc(c(s1)C(N)C)C.Cl
• InChI: InChI=1S/C13H16N2OS.ClH/c1-8(14)12-9(2)15-13(17-12)10-4-6-11(16-3)7-5-10;/h4-8H,14H2,1-3H3;1H
• InChIKey: MOPXQYJRYQCNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838965
• PubChem SID: 164330644
• PubChem CID: 54593343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55126125
• LogD (pH = 7.4): 0.86822826
• Log P: 2.3052907
• Molar Refractivity: 80.099 cm^3
• Polarizability: 27.858858 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%