4-phenyl-1,2,3-thiadiazol-5-amine

• ChemBase ID: 75363
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1nsc(c1c1ccccc1)N
• Canonical SMILES: Nc1snnc1c1ccccc1
• InChI: InChI=1S/C8H7N3S/c9-8-7(10-11-12-8)6-4-2-1-3-5-6/h1-5H,9H2
• InChIKey: VPHYLVGCMWSAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3-thiadiazol-5-amine
• IUPAC Traditional name: 4-phenyl-1,2,3-thiadiazol-5-amine
• Synonyms: 4-Phenyl-1,2,3-thiadiazol-5-amine; 5-Amino-4-phenyl-1,2,3-thiadiazole 97%; 4-phenyl-1,2,3-thiadiazol-5-amine

Database IDs

• CAS Number: 78301-72-1
• MDL Number: MFCD00100232
• PubChem SID: 162040281
• PubChem CID: 2747165

CALCULATED PROPERTIES

• Acid pKa: 16.48059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9320906
• LogD (pH = 7.4): 1.9321287
• Log P: 1.9321291
• Molar Refractivity: 48.9805 cm^3
• Polarizability: 19.328745 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-147°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%