chempirical

Ketotifen fumarate

C23H23NO5SCAS 34580-14-8425.50 g/mol

Open in Covalent MOL file
NOSOHOOOH
AlkeneCarboxylic acidKetoneTertiary amine

Properties

Molecular formula
C23H23NO5S
Molar mass
425.50 g/mol
Exact mass
425.1297 Da
Melting point
192 °C (decomposes)
logP
3.73Crippen estimate
Polar surface area
94.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 104 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
34580-14-8
SMILES
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey
YNQQEYBLVYAWNX-WLHGVMLRSA-N
InChI
InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Weigh it out

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

Names and synonyms

11 names
  • 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (2E)-2-butenedioate (1:1)
  • 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (E)-2-butenedioate (1:1)
  • Zaditen
  • Ketotifen hydrogen fumarate
  • Zaditor
  • Totifen
  • HC 20511
  • Allerkif
  • Zasten
  • HC 20511 fumarate
  • Alaway

Work with Ketotifen fumarate

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.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Ketotifen34580-13-7Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

Pizotifen15574-96-652 % similar Pizotifen malate5189-11-747 % similar Cyproheptadine129-03-341 % similar Cyproheptadine hydrochloride969-33-539 % similar Cyproheptadine hydrochloride sesquihydrate41354-29-438 % similar Alcaftadine147084-10-436 % similar 11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[D]imidazo[1,2-A]azepine147083-36-136 % similar N-Methyldesloratadine38092-89-631 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook