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

• ChemBase ID: 270566
• Molecular Formular: C8H5BrClN3S
• Molecular Mass: 290.5674
• Monoisotopic Mass: 288.90760786
• SMILES: c1(sc(nn1)N)c1c(ccc(c1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)c1nnc(s1)N)Cl
• InChI: InChI=1S/C8H5BrClN3S/c9-4-1-2-6(10)5(3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: LZBGWPLTTUELAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664099
• PubChem SID: 164326476
• PubChem CID: 3816615

CALCULATED PROPERTIES

• Acid pKa: 14.681199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.001179
• LogD (pH = 7.4): 3.0011835
• Log P: 3.0011835
• Molar Refractivity: 73.0921 cm^3
• Polarizability: 23.497019 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%