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

• ChemBase ID: 235458
• Molecular Formular: C8H5Cl2N3O
• Molecular Mass: 230.0508
• Monoisotopic Mass: 228.98096716
• SMILES: c1(c(non1)N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)c1nonc1N
• InChI: InChI=1S/C8H5Cl2N3O/c9-5-2-1-4(3-6(5)10)7-8(11)13-14-12-7/h1-3H,(H2,11,13)
• InChIKey: PABLAQMULABYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16779594
• PubChem SID: 164291368
• PubChem CID: 62501533

CALCULATED PROPERTIES

• Acid pKa: 13.944331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5687876
• LogD (pH = 7.4): 2.5687876
• Log P: 2.5687878
• Molar Refractivity: 55.8163 cm^3
• Polarizability: 21.364227 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%