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

• ChemBase ID: 271508
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: s1c(c(nc1c1ccc(cc1)Cl)C)C(N)C
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(s1)C(N)C)C
• InChI: InChI=1S/C12H13ClN2S/c1-7(14)11-8(2)15-12(16-11)9-3-5-10(13)6-4-9/h3-7H,14H2,1-2H3
• InChIKey: YGYIXXSODUCIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09882222
• PubChem SID: 164327418
• PubChem CID: 24252982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21404223
• LogD (pH = 7.4): 1.6399496
• Log P: 3.0670066
• Molar Refractivity: 78.4406 cm^3
• Polarizability: 27.205816 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.014

Product Information

• Purity: 95%