DS 5565 besylate

C₁₈H₂₅NO₅SCAS 1138245-21-2367.46 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine Sulfonic acid

Properties

Molecular formula: C₁₈H₂₅NO₅S
Molar mass: 367.46 g/mol
Exact mass: 367.1453 Da
logP: 2.72Crippen estimate
Polar surface area: 117.7 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: S, R, Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers
H413 May cause long lasting harmful effects to aquatic life100% of notifiers

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

Precautionary statements

P203, P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1138245-21-2

SMILES

CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.O=S(=O)(O)c1ccccc1

InChIKey

OKJXJRVWXYRSAN-TXULWXBWSA-N

InChI

InChI=1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1

Weigh it out

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

Names and synonyms

2 names

Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1)
Mirogabalin besylate

Work with DS 5565 besylate

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 Mirogabalin1138245-13-2Free base Amlodipine besylate111470-99-6Salt Sodium benzenesulfonate515-42-4Salt Bepotastine besilate190786-44-8Salt Atracurium besylate64228-81-5Salt Cisatracurium besylate96946-42-8Salt 4-Formyl-1-methylpyridinium benzenesulphonate82228-89-5Salt R406841290-81-1Salt

Similar compounds

(Phenylsulfonyl)acetic acid3959-23-733 % similar 3-(Benzenesulfonyl)propanoic acid10154-71-932 % similar O-Benzylglycine toluene-p-sulphonate1738-76-731 % similar L-Isoleucine benzyl ester p-toluenesulfonate16652-75-830 % similar (1R,2S)-Methyl 1-amino-2-vinylcyclopropanecarboxylate 4-methylbenzenesulfonate862273-27-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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