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

• ChemBase ID: 12549
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1nc(sc1c1ccccc1Cl)N
• Canonical SMILES: Nc1nnc(s1)c1ccccc1Cl
• InChI: InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: JKSGNHRIXMYPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Chloro-phenyl)-[1,3,4]thiadiazol-2-ylamine; 5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 828-81-9
• MDL Number: MFCD00548482
• PubChem SID: 160975856
• PubChem CID: 554211

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.232426
• LogD (pH = 7.4): 2.2324307
• Log P: 2.232431
• Molar Refractivity: 65.4693 cm^3
• Polarizability: 20.56144 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.704059
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 3.629
• Hydrophobicity(logP): 2.108

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%