Asenapine maleate

C21H20ClNO5CAS 85650-56-2401.84 g/mol

Open in Covalent MOL file
NOClOHOOOH
AlkeneAryl halideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C21H20ClNO5
Molar mass
401.84 g/mol
Exact mass
401.1030 Da
logP
3.97Crippen estimate
Polar surface area
87.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
85650-56-2
SMILES
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.O=C(O)/C=CC(=O)O
InChIKey
GMDCDXMAFMEDAG-YYLIZZNMSA-N
InChI
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-,15-;/m0./s1

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Names and synonyms

3 names
  • 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1)
  • 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1)
  • Org 5222

Work with Asenapine maleate

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, defined stereoisomer Maleic acid110-16-7Free acid Poly(maleic acid)26099-09-2Free acid Asenapine65576-45-6Free base Iron(II) fumarate141-01-5Salt, defined stereoisomer Enalapril maleate76095-16-4Salt, defined stereoisomer Pyrilamine maleate59-33-6Salt Chlorpheniramine maleate113-92-8Salt Timolol maleate26921-17-5Salt, defined stereoisomer Sodium fumarate5873-57-4Salt, defined stereoisomer Clemastine fumarate14976-57-9Salt, defined stereoisomer Calcium fumarate19855-56-2Salt, defined stereoisomer

Similar compounds

Loxapine succinate27833-64-340 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-638 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-238 % similar 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-837 % similar (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-337 % similar 3-(2,4-Dichlorophenyl)-2-propenoic acid1201-99-636 % similar trans-2,4-Dichlorocinnamic acid20595-45-336 % similar (2E)-3-(2,5-Dichlorophenyl)prop-2-enoic acid20595-47-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Alvocidib146426-40-6

Elsewhere

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