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

• ChemBase ID: 88955
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: s1cc(c2cc(ccc2)CNC)nc1C
• Canonical SMILES: CNCc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C12H14N2S/c1-9-14-12(8-15-9)11-5-3-4-10(6-11)7-13-2/h3-6,8,13H,7H2,1-2H3
• InChIKey: CZCQBTFBIRJBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-N-(2-methyl-1,3-thiazol-4-yl)benzylamine 95%; N-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)benzyl]amine

Database IDs

• CAS Number: 852180-43-9
• MDL Number: MFCD07368505
• PubChem SID: 162075841
• PubChem CID: 7060568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85129017
• LogD (pH = 7.4): 0.084444344
• Log P: 2.3465278
• Molar Refractivity: 63.7193 cm^3
• Polarizability: 26.052431 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%