2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride

• ChemBase ID: 62435
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(onc1C)C1NCCCC1.Cl
• Canonical SMILES: Cc1noc(n1)C1CCCCN1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: VNKGWZCRQRWCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• Synonyms: 2-(3-Methyl-[1,2,4]oxadiazol-5-yl)-piperidine hydrochloride; 2-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD09864307
• PubChem SID: 162028174
• PubChem CID: 53398864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6860356
• LogD (pH = 7.4): 0.7721353
• Log P: 0.9660718
• Molar Refractivity: 45.7608 cm^3
• Polarizability: 17.225395 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H14ClN3O

DETAILS

Sigma Aldrich - CBR00801

Other Notes
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Legal Information
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