4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine

• ChemBase ID: 268672
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(scc1C)NCCc1ccccc1
• Canonical SMILES: Cc1csc(n1)NCCc1ccccc1
• InChI: InChI=1S/C12H14N2S/c1-10-9-15-12(14-10)13-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)
• InChIKey: AHMVYOUUOCOPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
• Synonyms: 4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD07696128
• PubChem SID: 164324582
• PubChem CID: 8895572

CALCULATED PROPERTIES

• Acid pKa: 16.053867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9243603
• LogD (pH = 7.4): 2.933454
• Log P: 2.9335713
• Molar Refractivity: 64.8926 cm^3
• Polarizability: 24.188206 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.629

Product Information

• Purity: 95%