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

• ChemBase ID: 16928
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c1(c2ccc(cc2)Cl)nc(sc1)CCN
• Canonical SMILES: NCCc1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5-6,13H2
• InChIKey: BWKAGQFZLFDPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05221116
• PubChem SID: 160980235
• PubChem CID: 1497769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27240008
• LogD (pH = 7.4): 0.7425629
• Log P: 2.7051065
• Molar Refractivity: 63.3352 cm^3
• Polarizability: 26.0379 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false