Bepotastine besilate

C₂₇H₃₁ClN₂O₆SCAS 190786-44-8547.06 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Sulfonic acid Tertiary amine

Properties

Molecular formula: C₂₇H₃₁ClN₂O₆S
Molar mass: 547.06 g/mol
Exact mass: 546.1591 Da
logP: 5.10Crippen estimate
Polar surface area: 117.0 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 9
Stereocentres: Sin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
H361d Suspected of damaging the unborn child33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

190786-44-8

SMILES

O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1

InChIKey

UDGHXQPQKQPSBB-BOXHHOBZSA-N

InChI

InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1

Weigh it out

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

Names and synonyms

13 names · show all

1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, monobenzenesulfonate
Talion
Bepotastine benzenesulfonate salt
BB
Bepreve
TAU 284
Bepotastine besylate
Bepotastine benzenesulfonate
(S)-4-[4-(4-Chlorophenyl-2-pyridylmethoxy)piperidinyl]butyric acid benzenesulfonate
Tarion
Betatastine
1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, benzenesulfonate (1:1)
1-Piperidinebutanoic acid, 4-[(4-chlorophenyl)-2-pyridinylmethoxy]-, (S)-, monobenzenesulfonate

Work with Bepotastine besilate

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.

Benzenesulfonic acid98-11-3Free acid Bepotastine125602-71-3Free base Amlodipine besylate111470-99-6Salt Sodium benzenesulfonate515-42-4Salt Atracurium besylate64228-81-5Salt Cisatracurium besylate96946-42-8Salt DS 5565 besylate1138245-21-2Salt 4-Formyl-1-methylpyridinium benzenesulphonate82228-89-5Salt R406841290-81-1Salt

Similar compounds

2-[(S)-(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2R,3R)-2,3-dihydroxybutanedioate210095-58-249 % similar 2-((4-Chlorophenyl)(4-piperidinyloxy)methyl)pyridine122368-54-147 % similar (S)-2-[(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine201594-84-547 % similar Carbinoxamine maleate3505-38-241 % similar Chlorpheniramine maleate113-92-840 % similar Dexchlorpheniramine maleate2438-32-640 % similar Ebastine90729-43-437 % similar (-)-Cetirizine130018-77-836 % similar

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

Elsewhere

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