Fesoterodine fumarate

C₃₀H₄₁NO₇CAS 286930-03-8527.66 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ester Tertiary amine

Properties

Molecular formula: C₃₀H₄₁NO₇
Molar mass: 527.66 g/mol
Exact mass: 527.2883 Da
Melting point: 103.5 °C
logP: 5.09Crippen estimate
Polar surface area: 124.4 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 12
Stereocentres: Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation91.2% of notifiers
H361 Suspected of damaging fertility or the unborn child88.2% of notifiers
H402 Harmful to aquatic life85.3% of notifiers

Aggregated from 34 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, P501

Identifiers

CAS number

286930-03-8

SMILES

CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChIKey

MWHXMIASLKXGBU-RNCYCKTQSA-N

InChI

InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1

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Names and synonyms

5 names

Propanoic acid, 2-methyl-, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl ester, (2E)-2-butenedioate (1:1)
Propanoic acid, 2-methyl-, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl ester, (2E)-2-butenedioate (1:1) (salt)
SMP 8272
SPM 907
Toviaz

Work with Fesoterodine fumarate

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.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Timolol maleate26921-17-5Salt, diastereomer Chlorpheniramine maleate113-92-8Salt, stereo not defined Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt Dexchlorpheniramine maleate2438-32-6Salt, diastereomer

Similar compounds

2-(3-(Di(propan-2-yl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenol200801-70-355 % similar 5-Hydroxymethyltolterodine207679-81-055 % similar Tolterodine tartrate124937-52-640 % similar 2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol124936-74-939 % similar Tolterodine124937-51-539 % similar 3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-one40546-94-933 % similar 2-Methoxy-5-methyl-β-phenylbenzenepropanoic acid109089-77-231 % similar 2-Methoxy-5-methyl-γ-phenylbenzenepropanol124937-73-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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