5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116216
• Molecular Formular: C8H5Cl2N3O
• Molecular Mass: 230.0508
• Monoisotopic Mass: 228.98096716
• SMILES: c1(oc(nn1)N)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1nnc(o1)N)Cl
• InChI: InChI=1S/C8H5Cl2N3O/c9-4-1-2-6(10)5(3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: KBDLMNTWTPXEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2,5-Dichlorophenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09743160
• PubChem SID: 162100883
• PubChem CID: 18070479

CALCULATED PROPERTIES

• Acid pKa: 12.670994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.042869
• LogD (pH = 7.4): 2.042867
• Log P: 2.042869
• Molar Refractivity: 65.8685 cm^3
• Polarizability: 20.71373 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.443

Product Information

• Purity: 95+%