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

• ChemBase ID: 262778
• Molecular Formular: C12H15ClN2S
• Molecular Mass: 254.7789
• Monoisotopic Mass: 254.06444717
• SMILES: s1c(c(nc1c1ccccc1)C)C(N)C.Cl
• Canonical SMILES: CC(c1sc(nc1C)c1ccccc1)N.Cl
• InChI: InChI=1S/C12H14N2S.ClH/c1-8(13)11-9(2)14-12(15-11)10-6-4-3-5-7-10;/h3-8H,13H2,1-2H3;1H
• InChIKey: FOMDKZPHORNVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195879
• PubChem SID: 164318688
• PubChem CID: 45792159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39012337
• LogD (pH = 7.4): 1.0355703
• Log P: 2.462962
• Molar Refractivity: 73.6358 cm^3
• Polarizability: 25.360132 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%