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1207344-05-5 molecular structure
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4-(diethylamino)but-2-yn-1-yl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

ChemBase ID: 130892
Molecular Formular: C22H32ClNO3
Molecular Mass: 393.94738
Monoisotopic Mass: 393.20707157
SMILES and InChIs

SMILES:
CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
Canonical SMILES:
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC.Cl
InChI:
InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
InChIKey:
SWIJYDAEGSIQPZ-UHFFFAOYSA-N

Cite this record

CBID:130892 http://www.chembase.cn/molecule-130892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diethylamino)but-2-yn-1-yl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
4-(diethylamino)but-2-yn-1-yl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
IUPAC Traditional name
esoxybutynin hydrochloride
oxybutynin hydrochloride
transdermal patch hydrochloride
Synonyms
α-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride
Oxybutynin Chloride
(S)-α-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride
(S)-Oxybutynin Chloride
α-Phenylcyclohexaneglycolic acid 4-(diethylamino)-2-butynyl ester hydrochloride
Oxybutynin chloride
(R)-α-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride
(R)-Oxybutynin Chloride
α-苯基环己烷乙醇酸 4-(二乙基氨基)-2-丁炔酯 盐酸盐
盐酸奥昔布宁
CAS Number
1207344-05-5
230949-16-3
1508-65-2
EC Number
216-139-7
MDL Number
MFCD00072150
PubChem SID
24278608
24898008
162225170
PubChem CID
91505

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.532723  H Acceptors
H Donor LogD (pH = 5.5) 1.3698729 
LogD (pH = 7.4) 3.0553124  Log P 4.4380755 
Molar Refractivity 105.2623 cm3 Polarizability 40.873947 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethanol expand Show data source
H2O: soluble50 mg/mL expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
white powder expand Show data source
White Solid expand Show data source
White to Off-White Solid expand Show data source
Melting Point
107-109°C expand Show data source
122-124°C expand Show data source
52-54°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
Refrigerator, Under Inert Atmosphere expand Show data source
RTECS
GV2800000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
room temp expand Show data source
Target
AChR expand Show data source
Gene Information
human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133) expand Show data source
Purity
≥98% (TLC) expand Show data source
Salt Data
Chloride expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
meets EP, USP testing specifications expand Show data source
Empirical Formula (Hill Notation)
C22H31NO3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - O2881 external link
Biochem/physiol Actions
Muscarinic acetylcholine receptor antagonist; inhibits proliferation of bladder smooth muscle cells, perhaps by downregulation of growth promoting genes.
Sigma Aldrich - O5015 external link
Biochem/physiol Actions
毒蕈碱型乙酰胆碱受体拮抗剂;可能通过下调生长促进基因,抑制膀胱平滑肌细胞的增殖。
Toronto Research Chemicals - O868525 external link
An inhibitor of proliferation and supresses gene expression in bladder smooth muscle cells.
Toronto Research Chemicals - O868515 external link
The optically avtice inhibitor of proliferation and supresses gene expression in bladder smooth muscle cells.
Toronto Research Chemicals - O868510 external link
The optically avtice inhibitor of proliferation and supresses gene expression in bladder smooth muscle cells.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Park, J.M., et al.: J. Urol., 162, 1110 (1999)
  • • Watson, M., et al.: Brit. J. Pharmacol., 127, 590 (1999)
  • • Park, J.M., et al.: J. Urol., 162, 1110 (1999)
  • • Watson, M., et al.: Brit. J. Pharmacol., 127, 590 (1999)
  • • Park, J.M., et al.: J. Urol., 162, 1110 (1999)
  • • Watson, M., et al.: Brit. J. Pharmacol., 127, 590 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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