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5560-59-8 molecular structure
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2-hydroxypropane-1,2,3-tricarboxylic acid; ethylbis(3-phenylpropyl)amine

ChemBase ID: 104097
Molecular Formular: C26H35NO7
Molecular Mass: 473.5586
Monoisotopic Mass: 473.24135247
SMILES and InChIs

SMILES:
CCN(CCCc1ccccc1)CCCc1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CCCc1ccccc1)CCCc1ccccc1
InChI:
InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey:
RYHCACJBKCOBTJ-UHFFFAOYSA-N

Cite this record

CBID:104097 http://www.chembase.cn/molecule-104097.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; ethylbis(3-phenylpropyl)amine
IUPAC Traditional name
alverine; citric acid
alverine; citro
Synonyms
NSC 35459
Alverine citrate salt
N-Ethyl-N-(3-phenylpropyl)benzenepropanamine 2-Hydroxy-1,2,3-propanetricarboxylate
N-Ethyl-3,3'-diphenyldipropylamine Citrate
Antispasmin
Calmabel
Gamatran
Profenine
Prophelan
Proverine
Spacolin
Spasmaverine
Spasmonal
Alverine Citrate
N-Ethyl-3,3'-diphenlyldipropylamine
ALVERINE
N-乙基-3,3′-二苯二丙胺
阿尔维林 柠檬酸盐
CAS Number
5560-59-8
EC Number
226-929-3
MDL Number
MFCD00035086
PubChem SID
24890425
162092757
PubChem CID
21718

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.976472  LogD (pH = 7.4) 2.54984 
Log P 5.4623833  Molar Refractivity 92.6739 cm3
Polarizability 36.165768 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
Others expand Show data source
Salt Data
Citrate expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02154732 external link
(N-Ethyl-3,3'-diphenlyldipropylamine) Citrate Salt
Sigma Aldrich - A0424 external link
包装
5 g in poly bottle
Application
Used for studies of pharmacological activity including:
• Synergism with fluconazole against Saccharomyces cerevisiae and Candida albicans1
• Efficacy of combination with simeticone on abdominal pain associated with irritable bowel syndrome2
• Nutrient-sensitized screening for drugs that shift energy metabolism from mitochondrial respiration to glycolysis3
• Drug effects viewed from a signal transduction network perspective4
• Enhanced cytotoxic effect of proteasome inhibitor MG1325
• Mechanism of action on phasic smooth muscles6
Toronto Research Chemicals - A575780 external link
An adrenergic-β3 receptor agonist. Antispasmodic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stuhner, et al.: Arch. Pharm., 287, 139 (1954)
  • • Salim, E.F., et al.: J. Pharm. Sci., et al.: 56, 1162 (1954)
  • • Tudor, G.J., et al.: Br. J. Clin. Pract., 40, 276 (1954)
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PATENTS

PATENTS

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INTERNET

INTERNET

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