Oxybutynin

C₂₂H₃₁NO₃CAS 5633-20-5357.49 g/mol

Open in Covalent MOL file

Alcohol Alkyne Ester Tertiary amine

Properties

Molecular formula: C₂₂H₃₁NO₃
Molar mass: 357.49 g/mol
Exact mass: 357.2304 Da
Melting point: 129–130 °C
logP: 3.34Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5633-20-5

SMILES

CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1

InChIKey

XIQVNETUBQGFHX-UHFFFAOYSA-N

InChI

InChI=1S/C22H31NO3/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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester
Cyclohexaneglycolic acid, α-phenyl-, 4-(diethylamino)-2-butynyl ester
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester
2-Butyn-1-ol, 4-(diethylamino)-, α-phenylcyclohexaneglycolate (ester)
4-Diethylamino-2-butynyl α-phenylcyclohexaneglycolate
(RS)-Oxybutynin
(±)-Oxybutynin
Ditropan
Oxytrol
Ditropan XL
Uromax
Kentera

Work with Oxybutynin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Oxybutynin hydrochloride1508-65-2Salt

Similar compounds

Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-057 % similar Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-656 % similar 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate13118-11-150 % similar (+-)-Cyclohexylphenylglycolic acid4335-77-749 % similar Alpha-Cyclopentylmandelic acid427-49-647 % similar Erythro-Glycopyrronium bromide51186-83-545 % similar Glycopyrrolate596-51-045 % similar Benactyzine hydrochloride57-37-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Songorine509-24-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook