2-amino-4-phenyl-1,3-thiazole-5-carbonitrile

• ChemBase ID: 300289
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: Nc1sc(c(n1)c1ccccc1)C#N
• Canonical SMILES: N#Cc1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C10H7N3S/c11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7/h1-5H,(H2,12,13)
• InChIKey: JHEXUURKXQZMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile
• Synonyms: 2-Amino-5-cyano-4-phenylthiazole

Database IDs

• MDL Number: MFCD22683032

CALCULATED PROPERTIES

• Acid pKa: 15.958797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.508881
• LogD (pH = 7.4): 2.508973
• Log P: 2.5089738
• Molar Refractivity: 55.71 cm^3
• Polarizability: 22.032377 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%