methyl 4-{3-[2-(methylamino)ethyl]-1,2,4-oxadiazol-5-yl}benzoate hydrochloride

• ChemBase ID: 37843
• Molecular Formular: C13H16ClN3O3
• Molecular Mass: 297.73744
• Monoisotopic Mass: 297.08801907
• SMILES: n1oc(nc1CCNC)c1ccc(cc1)C(=O)OC.Cl
• Canonical SMILES: CNCCc1noc(n1)c1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C13H15N3O3.ClH/c1-14-8-7-11-15-12(19-16-11)9-3-5-10(6-4-9)13(17)18-2;/h3-6,14H,7-8H2,1-2H3;1H
• InChIKey: ZSACVGHILQWXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[2-(methylamino)ethyl]-1,2,4-oxadiazol-5-yl}benzoate hydrochloride
• IUPAC Traditional name: methyl 4-{3-[2-(methylamino)ethyl]-1,2,4-oxadiazol-5-yl}benzoate hydrochloride
• Synonyms: Methyl 4-{3-[2-(methylamino)ethyl]-1,2,4-oxadiazol-5-yl}benzoate hydrochloride

Database IDs

• MDL Number: MFCD12028358
• PubChem SID: 161001150
• PubChem CID: 46737039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1703045
• LogD (pH = 7.4): 0.10409875
• Log P: 2.0856366
• Molar Refractivity: 81.2591 cm^3
• Polarizability: 27.124199 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false