MK 801

C₂₀H₁₉NO₄CAS 77086-22-7337.38 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Secondary 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 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2
Stereocentres: S, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed97.2% of notifiers
H319 Causes serious eye irritation97.2% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers
H370 Causes damage to organs97.2% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure97.2% of notifiers

Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P308+P316, P318, P319, P321, P330, P337+P317, P405, P501

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 Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt 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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