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2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
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ChemBase ID:
130768
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Molecular Formular:
C26H41NO10
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Molecular Mass:
527.60444
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Monoisotopic Mass:
527.27304652
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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
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Cite this record
CBID:130768 http://www.chembase.cn/molecule-130768.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
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2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid
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IUPAC Traditional name
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citro; oxeladin
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citric acid; oxeladin
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2-hydroxypropane-1,2,3-tricarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
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Synonyms
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Oxeladin citrate salt
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oxelaidin citrate
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Ethochlon
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Hihustan
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Neobex
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Neusedan
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Oxeladin citrate
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Oxethamol
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Paxeladine
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Oxeladin Citrate
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Antusel
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Aplacol
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Dorex retard
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奥昔拉定 柠檬酸盐
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.070624
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LogD (pH = 7.4)
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2.425252
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Log P
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4.430311
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Molar Refractivity
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98.972 cm3
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Polarizability
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39.096817 Å3
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Polar Surface Area
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38.77 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google 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
PubChem Patent
Google Patent