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

• ChemBase ID: 67055
• Molecular Formular: C8H5BrFN3S
• Molecular Mass: 274.1128032
• Monoisotopic Mass: 272.9371584
• SMILES: s1c(nnc1c1c(cc(cc1)Br)F)N
• Canonical SMILES: Brc1ccc(c(c1)F)c1nnc(s1)N
• InChI: InChI=1S/C8H5BrFN3S/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: CSJYTTRMHZPUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 299937-74-9
• MDL Number: MFCD09999212
• PubChem SID: 162032791
• PubChem CID: 17603832

CALCULATED PROPERTIES

• Acid pKa: 14.577351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5398371
• LogD (pH = 7.4): 2.5398407
• Log P: 2.5398407
• Molar Refractivity: 68.5037 cm^3
• Polarizability: 21.358683 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.652

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%