Basic information
- CAS
80976-67-6- Standard SMILES
CCNCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1- InChIKey
SNIBJKHIKIIGPR-UHFFFAOYSA-N- Molecular formula
- C20H27NO3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.19909372
Overview
N-desethyloxybutynin is a member of benzenes.
Names & identifiers
- Preferred name
- N-Desethyloxybutynin
- IUPAC
- 4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
- English name
- DESETHYLOXYBUTYNIN, HYDROCHLORIDE
- Molecular formula
- C20H27NO3
- Molecular weight
- 329.43
Names & synonyms
N-DesethyloxybutyninDeethyloxybutynin80976-67-6DesethyloxybutyninNRX-1018809SNK4F7NT0502NT-0502Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(ethylamino)-2-butynyl esterRefChem:1321704-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetateBenzeneacetic acid, a-cyclohexyl-a-hydroxy-, 4-(ethylamino)-2-butynylester, (aS)-
Show more names
N-Desethyl OxybutyninDESETHYL OXYBUTYNIN HCLDESETHYLOXYBUTYNIN, HYDROCHLORIDE(R) - Desethyl Oxybutynin HydrochlorideBenzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(ethylamino)-2-butyn-1-yl esterA-CYCLOHEXYL-A-HYDROXYBENZENEACETIC ACID 4-(ETHYLAMINO)-2-BUTYNYL ESTER, HYDROCHLORIDE SALT
UNII-8809SNK4F7SCHEMBL3364411CHEMBL3544785CHEBI:174441SNIBJKHIKIIGPR-UHFFFAOYSA-NDTXSID701001668Oxybutynin hydrochloride Impurity 144-(ETHYLAMINO)BUT-2-YN-1-YL 2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETATE
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 452
Physicochemical properties
- Boiling point
- 484.3 · 484.3±45.0 °C(predicted)
- Density
- 1.119 · 1.119±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- pka
- 11.95 · 11.95±0.29(predicted)
- FDA UNII
- 8809 SNK4F7 · 8809SNK4F7
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Suppliers5 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
上海语锌医药科技有限公司15921286451; 15921286451 · [email protected]
Additional notes
DefinitionChEBI: N-desethyloxybutynin is a member of benzenes.
Related reactions
3 records
Compound notes
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