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

• ChemBase ID: 43859
• Molecular Formular: C9H8FN3OS
• Molecular Mass: 225.2427232
• Monoisotopic Mass: 225.03721111
• SMILES: n1c(nsc1N)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCc1nsc(n1)N
• InChI: InChI=1S/C9H8FN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-9(11)15-13-8/h1-4H,5H2,(H2,11,12,13)
• InChIKey: OOUJJMSUAYGQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxymethyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(4-fluorophenoxymethyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-[(4-Fluorophenoxy)methyl]-1,2,4-thiadiazol-5-amine; 3-[(4-Fluorophenoxy)methyl]-1,2,4-thiadiazol-5-amine; 5-Amino-3-[(4-fluorophenoxy)methyl]-1,2,4-thiadiazole

Database IDs

• MDL Number: MFCD11553028
• PubChem SID: 162048622
• PubChem CID: 30772100

CALCULATED PROPERTIES

• Acid pKa: 14.143362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.234711
• LogD (pH = 7.4): 2.2347221
• Log P: 2.2347224
• Molar Refractivity: 56.0563 cm^3
• Polarizability: 20.287476 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%