2-hydroxypropane-1,2,3-tricarboxylic acid; diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase ID: 130610
• Molecular Formular: C20H27N3O8
• Molecular Mass: 437.44368
• Monoisotopic Mass: 437.17981484
• SMILES: CCN(CC)CCc1nc(no1)c1ccccc1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(CCc1onc(n1)c1ccccc1)CC
• InChI: InChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: RBZIGQJSMCOHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC Traditional name: bredon; citro
• Synonyms: NSC 100298; Oxolamine citrate salt; 5-(2-[二乙基氨基]乙基)-3-苯基-1,2,4-噁二唑; 奥索拉明 柠檬酸盐

Database IDs

• CAS Number: 1949-20-8
• EC Number: 217-760-6
• MDL Number: MFCD00083457
• PubChem SID: 162224888
• PubChem CID: 264891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.105375
• LogD (pH = 7.4): 1.5652702
• Log P: 3.1376913
• Molar Refractivity: 84.1515 cm^3
• Polarizability: 28.215899 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RO0720000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - O2256

包装
25 g in poly bottle
Application
Molecule involved in pharmacological studies including:
• Antiinflammatory agents1
• Drugs that shift energy metabolism from mitochondrial respiration to glycolysis2
• Effect on warfarin anticoagulant properties3