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

• ChemBase ID: 297782
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: Cc1nc(on1)C1CCNC1.Cl
• Canonical SMILES: Cc1noc(n1)C1CNCC1.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c1-5-9-7(11-10-5)6-2-3-8-4-6;/h6,8H,2-4H2,1H3;1H
• InChIKey: ZNFSKFKUBLQDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(pyrrolidin-3-yl)-1,2,4-oxadiazole hydrochloride
• IUPAC Traditional name: 3-methyl-5-(pyrrolidin-3-yl)-1,2,4-oxadiazole hydrochloride
• Synonyms: 3-Methyl-5-(3-pyrrolidinyl)-1,2,4-oxadiazole hydrochloride; 3-甲基-5-(3-吡咯烷基)-1,2,4-氧杂二唑盐酸盐

Database IDs

• CAS Number: 1121057-52-0
• MDL Number: MFCD11870728
• PubChem SID: 180683313
• PubChem CID: 53400826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0937107
• LogD (pH = 7.4): -2.4411385
• Log P: 0.25556967
• Molar Refractivity: 41.4158 cm^3
• Polarizability: 15.320856 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313