chempirical

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. Search the SDS library

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-UHGYJBHVNA-N
InChI
InChI=1/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)/b;2-1-/t14-,15-;/s2

Weigh it out

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

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 Timolol maleate26921-17-5Salt, defined stereoisomer Chlorpheniramine maleate113-92-8Salt Pyrilamine maleate59-33-6Salt 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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