[2-(3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 810854
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: NCc1nc(sc1)c1cc(cc(c1)C)C
• Canonical SMILES: NCc1csc(n1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C12H14N2S/c1-8-3-9(2)5-10(4-8)12-14-11(6-13)7-15-12/h3-5,7H,6,13H2,1-2H3
• InChIKey: CDXMXINYJVOIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: C-[2-(3,5-DIMETHYL-PHENYL)-THIAZOL-4-YL]-METHYLAMINE

Database IDs

• CAS Number: 885280-05-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31769183
• LogD (pH = 7.4): 1.9802625
• Log P: 2.890892
• Molar Refractivity: 74.4016 cm^3
• Polarizability: 25.28587 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%