4-phenyl-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 231771
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1c(scc1c1ccccc1)NCC=C
• Canonical SMILES: C=CCNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C12H12N2S/c1-2-8-13-12-14-11(9-15-12)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,14)
• InChIKey: FREHXEYAZAQJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-phenyl-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• Synonyms: Allyl-(4-phenyl-thiazol-2-yl)-amine

Database IDs

• CAS Number: 21344-73-0
• MDL Number: MFCD00744761
• PubChem SID: 164287681
• PubChem CID: 1796522

CALCULATED PROPERTIES

• Acid pKa: 15.061312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5522492
• LogD (pH = 7.4): 3.5533779
• Log P: 3.5533922
• Molar Refractivity: 64.8604 cm^3
• Polarizability: 25.497046 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.905

Product Information

• Purity: 95%