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52432-72-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:130768 http://www.chembase.cn/molecule-130768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
52432-72-1
EC Number
257-910-8
MDL Number
MFCD00027040
PubChem SID
162225046
24897987
PubChem CID
9936727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9936727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.070624  LogD (pH = 7.4) 2.425252 
Log P 4.430311  Molar Refractivity 98.972 cm3
Polarizability 39.096817 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
ET1760000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Target
Others expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Salt Data
Citrate expand Show data source
citrate expand Show data source
Application(s)
Antitussive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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
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PATENTS

PATENTS

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INTERNET

INTERNET

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