5-(4-fluorophenyl)-1,2,4-thiadiazol-3-amine

• ChemBase ID: 297305
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: c1cc(ccc1c1nc(ns1)N)F
• Canonical SMILES: Fc1ccc(cc1)c1snc(n1)N
• InChI: InChI=1S/C8H6FN3S/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
• InChIKey: MMIMNOLKKPZKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,2,4-thiadiazol-3-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,2,4-thiadiazol-3-amine
• Synonyms: 5-(4-Fluorophenyl)-1,2,4-thiadiazol-3-amine; 3-Amino-5-(4-fluorophenyl)-1,2,4-thiadiazole

Database IDs

• CAS Number: 1086385-83-2
• MDL Number: MFCD11655561
• PubChem SID: 180682836
• PubChem CID: 46741382

CALCULATED PROPERTIES

• Acid pKa: 14.505177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3502243
• LogD (pH = 7.4): 2.350375
• Log P: 2.3503768
• Molar Refractivity: 61.0441 cm^3
• Polarizability: 18.352182 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 96%