2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

• ChemBase ID: 130768
• Molecular Formular: C26H41NO10
• Molecular Mass: 527.60444
• Monoisotopic Mass: 527.27304652
• SMILES: CCC(CC)(c1ccccc1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC
• InChI: InChI=1S/C20H33NO3.C6H8O7/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-13H,5-8,14-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: KVKJFNUGVOFNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate; 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: citro; oxeladin; citric acid; oxeladin; 2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
• Synonyms: Oxeladin citrate salt; oxelaidin citrate; Ethochlon; Hihustan; Neobex; Neusedan; Oxeladin citrate; Oxethamol; Paxeladine; Oxeladin Citrate; Antusel; Aplacol; Dorex retard; 奥昔拉定 柠檬酸盐

Database IDs

• CAS Number: 52432-72-1
• EC Number: 257-910-8
• MDL Number: MFCD00027040
• PubChem SID: 162225046; 24897987
• PubChem CID: 9936727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.070624
• LogD (pH = 7.4): 2.425252
• Log P: 4.430311
• Molar Refractivity: 98.972 cm^3
• Polarizability: 39.096817 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: ET1760000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: Citrate; citrate
• Application(s): Antitussive

REFERENCES

• David, A. et al., J. Pharm. Pharmacol., 1957, 9, 446, (pharmacol, tox)
• Petrow, V. et al., J. Pharm. Pharmacol., 1958, 10, 40, (synth)
• U.S. Pat., 1961, 2 885 404; CA, 55, 18670
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 5978, (synonyms)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 750
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DHQ200