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

• ChemBase ID: 261759
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(onc1C)C1CCNCC1.Cl
• Canonical SMILES: Cc1noc(n1)C1CCNCC1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-8(12-11-6)7-2-4-9-5-3-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: STSYIKRBUQPSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• Synonyms: 3-methyl-5-(piperidin-4-yl)-1,2,4-oxadiazole hydrochloride; 4-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride; 4-(3-甲基-1,2,4-氧杂二唑-5-基)哌啶盐酸盐

Database IDs

• MDL Number: MFCD12912978
• PubChem SID: 164317669
• PubChem CID: 45791888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.78487
• LogD (pH = 7.4): -1.7768545
• Log P: 0.5298692
• Molar Refractivity: 46.1708 cm^3
• Polarizability: 17.151094 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.266

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%