chempirical

Clemastine fumarate

C25H30ClNO5CAS 14976-57-9459.97 g/mol

Open in Covalent MOL file
ClONOOHOHO
AlkeneAryl halideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C25H30ClNO5
Molar mass
459.97 g/mol
Exact mass
459.1813 Da
Melting point
177–178 °C
Boiling point
154 °C (at 0.02 Torr)
logP
4.82Crippen estimate
Polar surface area
87.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8
Stereocentres
R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
14976-57-9
SMILES
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
InChIKey
PMGQWSIVQFOFOQ-YKVZVUFRSA-N
InChI
InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1

Weigh it out

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

Names and synonyms

31 names · show all
  • Pyrrolidine, 2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, (2R)-, (2E)-2-butenedioate (1:1)
  • Pyrrolidine, 2-[2-[(p-chloro-α-methyl-α-phenylbenzyl)oxy]ethyl]-1-methyl-, (+)-, fumarate (1:1)
  • Pyrrolidine, 2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, [R-(R*,R*)]-, (E)-2-butenedioate (1:1)
  • HS 592
  • Tavegil
  • (+)-2-[2-[(p-Chloro-α-methyl-α-phenylbenzyl)oxy]ethyl]-1-methylpyrrolidine fumarate
  • Clemastine hydrogen fumarate
  • Tavegyl
  • Agasten
  • Tavist
  • Meclastine fumarate
  • Mecloprodine
  • Telgin G
  • Lacretin
  • Kinotomin
  • Marsthine
  • Masletine
  • Inbestan
  • Lecasol
  • Maikohis
  • Piloral
  • Alphamin
  • Fuluminol
  • Mallermin F
  • Trabest
  • Xolamin
  • Anhistan
  • Aloginan
  • Reconin
  • Bravegyl
  • Telgin

Work with Clemastine 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

Similar compounds

Clemastine15686-51-878 % similar Chlorpheniramine maleate113-92-842 % similar Carbinoxamine maleate3505-38-241 % similar Asenapine maleate85650-56-237 % similar Pheniramine maleate132-20-736 % similar Donormil562-10-736 % similar Loperamide53179-11-633 % similar 4-Chlorocinnamic acid1615-02-733 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook