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1189678-43-0 molecular structure
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2-(piperidin-1-yl)(2H4)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

ChemBase ID: 168993
Molecular Formular: C24H26ClNO4
Molecular Mass: 427.92054
Monoisotopic Mass: 427.155036
SMILES and InChIs

SMILES:
c1ccc2c(c1C(=O)OCCN1CCCCC1)oc(c(c2=O)C)c1ccccc1.Cl
Canonical SMILES:
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1.Cl
InChI:
InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
InChIKey:
XOEVKNFZUQEERE-UHFFFAOYSA-N

Cite this record

CBID:168993 http://www.chembase.cn/molecule-168993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-1-yl)(2H4)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride
IUPAC Traditional name
2-(piperidin-1-yl)(2H4)ethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate hydrochloride
Synonyms
3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic Acid 2-(1-Piperidinyl)ethyl-d4 Ester Hydrochloride
(Piperidinoethyl-d4)-3-methylflavone-8-carboxylate Hydrochloride
Bladderon-d4
DW 61-d4
Rec 7/0040-d4
Flavoxate-d4 Hydrochloride
CAS Number
1189678-43-0
PubChem SID
162263125
PubChem CID
46781580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F373502 external link Add to cart
PubChem 46781580 external link
Data Source Data ID Price
TRC
F373502 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4440763  LogD (pH = 7.4) 3.9847927 
Log P 4.235423  Molar Refractivity 113.5147 cm3
Polarizability 43.375782 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
230-234°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F373502 external link
Smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Setnikar, I., et al.: J. Pharmacol. Exp. Ther., 130, 356 (1960)
  • • Bradley, D.V., et al.: J. Clin. Pharmacol., 10, 65 (1960)
  • • Cova, A., et al.: Arzneim.-Forsch., 25, 1707 (1960)
  • • Gould, S., et al.: Urology, 5, 612 (1960)
  • • Ruffmann, R., et al.: Drugs Exp. Ci
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PATENTS

PATENTS

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INTERNET

INTERNET

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