[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride

• ChemBase ID: 275461
• Molecular Formular: C9H9Cl2N3O
• Molecular Mass: 246.09326
• Monoisotopic Mass: 245.01226728
• SMILES: n1c(oc(n1)CN)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NCc1nnc(o1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H8ClN3O.ClH/c10-7-3-1-6(2-4-7)9-13-12-8(5-11)14-9;/h1-4H,5,11H2;1H
• InChIKey: BRMLOZOANYHZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride
• Synonyms: [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD09475531
• PubChem SID: 164331371
• PubChem CID: 54593691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8941978
• LogD (pH = 7.4): 0.57524645
• Log P: 0.78243536
• Molar Refractivity: 64.6904 cm^3
• Polarizability: 20.96831 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.387

Product Information

• Purity: 95%