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

• ChemBase ID: 236920
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: n1c(sc(c1c1ccc(cc1)Cl)C)C(N)C
• Canonical SMILES: Clc1ccc(cc1)c1nc(sc1C)C(N)C
• InChI: InChI=1S/C12H13ClN2S/c1-7(14)12-15-11(8(2)16-12)9-3-5-10(13)6-4-9/h3-7H,14H2,1-2H3
• InChIKey: XYPLJIPSPRVZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05221598
• PubChem SID: 164292830
• PubChem CID: 5106487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0977669
• LogD (pH = 7.4): 2.7562315
• Log P: 3.682719
• Molar Refractivity: 68.186 cm^3
• Polarizability: 27.882236 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.764

Product Information

• Purity: 95%