2-[(S)-(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2R,3R)-2,3-dihydroxybutanedioate

C21H25ClN2O7CAS 210095-58-2452.89 g/mol

Open in Covalent MOL file
NHOClNOOHOHOHOOH
AlcoholAryl halideCarboxylic acidEtherSecondary amine

Properties

Molecular formula
C21H25ClN2O7
Molar mass
452.89 g/mol
Exact mass
452.1350 Da
logP
1.47Crippen estimate
Polar surface area
149.2 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
7
Stereocentres
S, R, Rin SMILES atom order

Hazards

Danger
Irritant (GHS07)

Aggregated from the 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
210095-58-2
SMILES
C1CNCCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChIKey
MLVGFEZTZHIUGZ-YRSVLNEHSA-N
InChI
InChI=1S/C17H19ClN2O.C4H6O6/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,15,17,19H,8-9,11-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-;1-,2-/m01/s1

Weigh it out

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

Work with 2-[(S)-(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2R,3R)-2,3-dihydroxybutanedioate

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.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined (S)-2-[(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine201594-84-5Free base 2-((4-Chlorophenyl)(4-piperidinyloxy)methyl)pyridine122368-54-1Free base, stereo not defined Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Potassium tartrate921-53-9Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt

Similar compounds

Bepotastine125602-71-357 % similar Bepotastine besilate190786-44-849 % similar Carbinoxamine maleate3505-38-244 % similar Chlorpheniramine maleate113-92-842 % similar Dexchlorpheniramine maleate2438-32-642 % similar (S)-(4-Chlorophenyl)(pyridin-2-yl)methanol176022-47-242 % similar α-(4-Chlorophenyl)-2-pyridinemethanol27652-89-742 % similar 4-(Diphenylmethoxy)piperidine58258-01-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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