{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 78587
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: n1c(c2cc(ccc2)Cl)scc1CNC
• Canonical SMILES: CNCc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3
• InChIKey: YHQACXKNKUPSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}(methyl)amine
• Synonyms: N-{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}-N-methylamine; 1-[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]-N-methylmethylamine; 2-(3-Chlorophenyl)-4-[(methylamino)methyl]-1,3-thiazole 97+%

Database IDs

• CAS Number: 864068-99-5
• MDL Number: MFCD08690268
• PubChem SID: 162043350
• PubChem CID: 18525799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25055954
• LogD (pH = 7.4): 1.9709578
• Log P: 2.9006743
• Molar Refractivity: 73.8986 cm^3
• Polarizability: 25.446585 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 90%