Darifenacin hydrobromide

C₂₈H₃₁BrN₂O₂CAS 133099-07-7507.47 g/mol

Open in Covalent MOL file

Ether Tertiary amine

Properties

Molecular formula: C₂₈H₃₁BrN₂O₂
Molar mass: 507.47 g/mol
Exact mass: 506.1569 Da
logP: 5.59Crippen estimate
Polar surface area: 56.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation95.1% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

133099-07-7

SMILES

Br.N=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1

InChIKey

UQAVIASOPREUIT-VQIWEWKSSA-N

InChI

InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1

Weigh it out

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

Names and synonyms

10 names

3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, hydrobromide (1:1), (3S)-
3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, monohydrobromide, (S)-
3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, monohydrobromide, (3S)-
UK 88525-04
UK 88525-04 hydrobromide
Enablex
Emselex
(S)-3-(Carbamoyldiphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine hydrobromide
Darilong
2-[(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide hydrobromide

Work with Darifenacin hydrobromide

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.

Darifenacin133099-04-4Free base

Similar compounds

2,3-Dihydro-5-benzofuranacetic acid69999-16-235 % similar (2,3-Dihydro-1-benzofuran-5-yl)methanol103262-35-734 % similar 5-(2-Bromoethyl)-2,3-dihydro-1-benzofuran127264-14-634 % similar (S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine L-tartrate134002-26-933 % similar 2,3-Dihydro-1-benzofuran-5-ylmethanamine55745-74-932 % similar Doxapram hydrochloride hydrate7081-53-031 % similar 2,3-Dihydrobenzo(b)furan-5-carboxylic acid76429-73-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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