Ketanserin tartrate

C26H28FN3O9CAS 83846-83-7545.52 g/mol

Open in Covalent MOL file
OHOOHOHOOHOFNNHONO
AlcoholAryl halideCarboxylic acidKetonePhenolTertiary amine

Properties

Molecular formula
C26H28FN3O9
Molar mass
545.52 g/mol
Exact mass
545.1810 Da
logP
0.71Crippen estimate
Polar surface area
190.5 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
8
Stereocentres
R, Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P301+P317, P321, P330, P405, P501

Identifiers

CAS number
83846-83-7
SMILES
O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(O)nc3ccccc3c2=O)CC1
InChIKey
KMTLTEVOQLMYRS-LREBCSMRSA-N
InChI
InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Weigh it out

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

Names and synonyms

8 names
  • 2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • 2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)
  • R 49945
  • KJK 945
  • Serepress
  • Sufrexal
  • Perketan
  • Ket

Work with Ketanserin tartrate

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 Ketanserin74050-98-9Free base 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 Choline bitartrate87-67-2Salt

Similar compounds

Benperidol2062-84-241 % similar 1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride192927-92-738 % similar Cyclopropyl(4-fluorophenyl)methanone772-31-635 % similar Pimozide2062-78-435 % similar Droperidol548-73-233 % similar 4-(4-Fluorobenzoyl)piperidine56346-57-733 % similar 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate99497-03-733 % similar Flibanserin167933-07-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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