2-(methoxymethyl)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride

• ChemBase ID: 62875
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: c1(nnc(o1)COC)C1NCCC1.Cl
• Canonical SMILES: COCc1nnc(o1)C1CCCN1.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-12-5-7-10-11-8(13-7)6-3-2-4-9-6;/h6,9H,2-5H2,1H3;1H
• InChIKey: OXERPAOBVLYBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride
• IUPAC Traditional name: 2-(methoxymethyl)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride
• Synonyms: 2-Methoxymethyl-5-pyrrolidin-2-yl-[1,3,4]oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD21606141
• PubChem SID: 162028614
• PubChem CID: 71298874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2892997
• LogD (pH = 7.4): -1.5559119
• Log P: -0.8471022
• Molar Refractivity: 47.739 cm^3
• Polarizability: 18.030027 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false