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

• ChemBase ID: 88748
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(c2ccc(cc2)CNC)scc1
• Canonical SMILES: CNCc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C11H12N2S/c1-12-8-9-2-4-10(5-3-9)11-13-6-7-14-11/h2-7,12H,8H2,1H3
• InChIKey: YRTNMSLOSGSGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1,3-thiazol-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(1,3-thiazol-2-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-1-[4-(1,3-thiazol-2-yl)phenyl]methylamine; N-Methyl-4-(1,3-thiazol-2-yl)benzylamine 97%; N-methyl-4-(1,3-thiazol-2-yl)benzylamine

Database IDs

• CAS Number: 886851-31-6
• MDL Number: MFCD09025836
• PubChem SID: 162075657
• PubChem CID: 18525747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9565505
• LogD (pH = 7.4): 0.14742461
• Log P: 2.2151577
• Molar Refractivity: 69.616 cm^3
• Polarizability: 23.596777 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: 97%