5-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 267518
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(noc1C)CC1NCCC1
• Canonical SMILES: Cc1onc(n1)CC1CCCN1
• InChI: InChI=1S/C8H13N3O/c1-6-10-8(11-12-6)5-7-3-2-4-9-7/h7,9H,2-5H2,1H3
• InChIKey: GBSKIOYBLROWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 5-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD16990618
• PubChem SID: 164323428
• PubChem CID: 50987747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7336447
• LogD (pH = 7.4): -2.2173524
• Log P: 0.62261164
• Molar Refractivity: 45.7841 cm^3
• Polarizability: 17.151224 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%