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

• ChemBase ID: 235760
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(nccs1)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1nccs1
• InChI: InChI=1S/C11H12N2S/c1-2-4-10(5-3-1)6-7-12-11-13-8-9-14-11/h1-5,8-9H,6-7H2,(H,12,13)
• InChIKey: JRFFAPQYMPSJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11121221
• PubChem SID: 164291670
• PubChem CID: 20558015

CALCULATED PROPERTIES

• Acid pKa: 15.922343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7906344
• LogD (pH = 7.4): 2.8020532
• Log P: 2.802201
• Molar Refractivity: 60.3011 cm^3
• Polarizability: 22.43047 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%