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

• ChemBase ID: 101167
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(sc(c1C)CNC)c1ccccc1
• Canonical SMILES: CNCc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
• InChIKey: GFAGRBRYZWAUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850375-02-9
• MDL Number: MFCD07368511
• PubChem SID: 162086811
• PubChem CID: 4961253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.601315
• LogD (pH = 7.4): 0.79490894
• Log P: 2.4789672
• Molar Refractivity: 73.9916 cm^3
• Polarizability: 25.360153 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%