(2-benzyl-1,3-thiazol-4-yl)methanamine

• ChemBase ID: 306757
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(scc1CN)Cc1ccccc1
• Canonical SMILES: NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H12N2S/c12-7-10-8-14-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7,12H2
• InChIKey: LHILEUHATDBZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-benzyl-1,3-thiazol-4-yl)methanamine
• IUPAC Traditional name: (2-benzyl-1,3-thiazol-4-yl)methanamine
• Synonyms: 1-(2-benzyl-1,3-thiazol-4-yl)methanamine; C-(2-BENZYL-THIAZOL-4-YL)-METHYLAMINE

Database IDs

• CAS Number: 608515-43-1
• MDL Number: MFCD07374330

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78300303
• LogD (pH = 7.4): 0.87734485
• Log P: 1.7966834
• Molar Refractivity: 58.3802 cm^3
• Polarizability: 22.820345 Å^3
• Polar Surface Area: 38.91 Å^2

PROPERTIES

Product Information

• Purity: 98%