3-(aminomethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride

• ChemBase ID: 33452
• Molecular Formular: C7H13ClN4O3
• Molecular Mass: 236.65612
• Monoisotopic Mass: 236.06761798
• SMILES: c1(nc(no1)CN)C(=O)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)c1nc(no1)CN.Cl
• InChI: InChI=1S/C7H12N4O3.ClH/c1-13-3-2-9-6(12)7-10-5(4-8)11-14-7;/h2-4,8H2,1H3,(H,9,12);1H
• InChIKey: KLVBRCRHQGBFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride
• Synonyms: 3-(Aminomethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12026796
• PubChem SID: 160996759
• PubChem CID: 46736909

CALCULATED PROPERTIES

• Acid pKa: 11.753032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.948987
• LogD (pH = 7.4): -1.5036196
• Log P: -1.3152746
• Molar Refractivity: 49.154 cm^3
• Polarizability: 18.050358 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false