5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118143
• Molecular Formular: C6H4ClN3OS
• Molecular Mass: 201.63346
• Monoisotopic Mass: 200.97636044
• SMILES: c1(oc(nn1)N)c1sc(cc1)Cl
• Canonical SMILES: Nc1nnc(o1)c1ccc(s1)Cl
• InChI: InChI=1S/C6H4ClN3OS/c7-4-2-1-3(12-4)5-9-10-6(8)11-5/h1-2H,(H2,8,10)
• InChIKey: IISIIFVRALMMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(5-chloro-2-thienyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1105193-79-0
• MDL Number: MFCD11986949
• PubChem SID: 162098640
• PubChem CID: 33679834

CALCULATED PROPERTIES

• Acid pKa: 12.399263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3819684
• LogD (pH = 7.4): 1.3819644
• Log P: 1.3819685
• Molar Refractivity: 57.1135 cm^3
• Polarizability: 17.60529 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.694

Product Information

• Purity: 95+%