chempirical

MK 801

C20H19NO4CAS 77086-22-7337.38 g/mol

Open in Covalent MOL file
HNOOHOHO
AlkeneCarboxylic acidSecondary amine

Properties

Molecular formula
C20H19NO4
Molar mass
337.38 g/mol
Exact mass
337.1314 Da
logP
2.86Crippen estimate
Polar surface area
86.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2
Stereocentres
S, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES 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
77086-22-7
SMILES
C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24.C(=C\C(=O)O)\C(=O)O
InChIKey
QLTXKCWMEZIHBJ-PJGJYSAQSA-N
InChI
InChI=1S/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,16+;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • 5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S,10R)-, (2Z)-2-butenedioate (1:1)
  • 5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S)-, (Z)-2-butenedioate (1:1)
  • Dizocilpine maleate
  • (+)-MK 801
  • Dizocilpine hydrogen maleate

Work with MK 801

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, diastereomer Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Dizocilpine77086-21-6Free base Iron(II) fumarate141-01-5Salt, diastereomer Enalapril maleate76095-16-4Salt Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt, diastereomer Clemastine fumarate14976-57-9Salt, diastereomer Calcium fumarate19855-56-2Salt, diastereomer

Similar compounds

3-[2-(Trifluoromethyl)phenyl]-2-propenoic acid2062-25-135 % similar 4-Oxo-4-phenyl-2-butenoic acid583-06-234 % similar Boc-L-2-trifluoromethylphe167993-21-733 % similar 2-Amino-3-(2-(trifluoromethyl)phenyl)propanoic Acid3832-73-333 % similar (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid15329-69-833 % similar 2-Formylcinnamic acid130036-17-833 % similar N-Phenylmaleamic acid555-59-933 % similar Cinnamic acid140-10-333 % similar

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

Same formula

(2R)-1-((9H-Fluoren-9-ylmethoxy)carbonyl)pyrrolidine-2-carboxylic acid101555-62-8 (R)-N-Fmoc-allylglycine170642-28-1 Dihydroberberine483-15-8 Fmoc-pro-OH71989-31-6

Elsewhere

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