3-(1,2,4-oxadiazol-3-yl)aniline hydrochloride

• ChemBase ID: 286016
• Molecular Formular: C8H8ClN3O
• Molecular Mass: 197.62162
• Monoisotopic Mass: 197.03558957
• SMILES: c1(ncon1)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1nocn1.Cl
• InChI: InChI=1S/C8H7N3O.ClH/c9-7-3-1-2-6(4-7)8-10-5-12-11-8;/h1-5H,9H2;1H
• InChIKey: GQIIONKCBPSCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,4-oxadiazol-3-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(1,2,4-oxadiazol-3-yl)aniline hydrochloride
• Synonyms: 3-(1,2,4-oxadiazol-3-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD04123874
• PubChem SID: 180671547
• PubChem CID: 2739415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3366867
• LogD (pH = 7.4): 1.3383784
• Log P: 1.3384
• Molar Refractivity: 56.7856 cm^3
• Polarizability: 16.854816 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%