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

• ChemBase ID: 260358
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: n1c(sc(c1C)Cc1c(Cl)cccc1)N
• Canonical SMILES: Nc1nc(c(s1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C11H11ClN2S/c1-7-10(15-11(13)14-7)6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H2,13,14)
• InChIKey: UKXKMXIDIZOKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02336242
• PubChem SID: 164316268
• PubChem CID: 23793643

CALCULATED PROPERTIES

• Acid pKa: 17.507122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2939053
• LogD (pH = 7.4): 3.4446774
• Log P: 3.447011
• Molar Refractivity: 64.5117 cm^3
• Polarizability: 24.225473 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.458

Product Information

• Purity: 95%