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

• ChemBase ID: 236902
• Molecular Formular: C8H5Cl2N3O
• Molecular Mass: 230.0508
• Monoisotopic Mass: 228.98096716
• SMILES: n1c(c2c(ccc(c2)Cl)Cl)onc1N
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)N)Cl
• InChI: InChI=1S/C8H5Cl2N3O/c9-4-1-2-6(10)5(3-4)7-12-8(11)13-14-7/h1-3H,(H2,11,13)
• InChIKey: MNVBPIANEWLKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18866980
• PubChem SID: 164292812
• PubChem CID: 63692422

CALCULATED PROPERTIES

• Acid pKa: 13.344436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7339897
• LogD (pH = 7.4): 2.7339907
• Log P: 2.7339911
• Molar Refractivity: 66.0317 cm^3
• Polarizability: 20.713257 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%