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1173019-04-9 molecular structure
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4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(2H5)phenylacetate hydrochloride

ChemBase ID: 134952
Molecular Formular: C22H32ClNO3
Molecular Mass: 393.94738
Monoisotopic Mass: 393.20707157
SMILES and InChIs

SMILES:
c1ccc(cc1)C(C1CCCCC1)(C(=O)OCC#CCN(CC)CC)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:134952 http://www.chembase.cn/molecule-134952.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 2-cyclohexyl-2-hydroxy-2-(2H5)phenylacetate hydrochloride
IUPAC Traditional name
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(2H5)phenylacetate hydrochloride
Synonyms
Oxybutynin chloride-(phenyl-d5)
盐酸奥昔布宁-苯基-d5
CAS Number
1173019-04-9
MDL Number
MFCD08460925
PubChem SID
162229227
PubChem CID
71309002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
615463 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309002 external link

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 40.897038 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+5 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 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, Gloves expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 398.90 by atom % calculation expand Show data source
Linear Formula
C22D5H26NO3 HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 615463 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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