5-ethyl-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 26668
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(c(sc1N)CC)c1ccccc1
• Canonical SMILES: CCc1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C11H12N2S/c1-2-9-10(13-11(12)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)
• InChIKey: JPFFDVPXYBZEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-ethyl-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 5-Ethyl-4-phenyl-1,3-thiazol-2-amine; 2-Amino-5-ethyl-4-phenylthiazole; 2-氨基-5-乙基-4-苯基噻唑

Database IDs

• CAS Number: 34176-47-1
• MDL Number: MFCD00736900
• PubChem SID: 160989975
• PubChem CID: 147560

CALCULATED PROPERTIES

• Acid pKa: 17.590902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5663679
• LogD (pH = 7.4): 3.6102765
• Log P: 3.6108677
• Molar Refractivity: 59.7846 cm^3
• Polarizability: 23.800861 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.055

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%