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77086-22-7 molecular structure
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1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2(7),3,5,10(15),11,13-hexaene; but-2-enedioic acid

ChemBase ID: 105665
Molecular Formular: C20H19NO4
Molecular Mass: 337.36916
Monoisotopic Mass: 337.13140809
SMILES and InChIs

SMILES:
CC12NC(Cc3c1cccc3)c1c2cccc1.OC(=O)/C=C/C(=O)O
Canonical SMILES:
CC12NC(c3c2cccc3)Cc2c1cccc2.OC(=O)/C=C/C(=O)O
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)
InChIKey:
QLTXKCWMEZIHBJ-UHFFFAOYSA-N

Cite this record

CBID:105665 http://www.chembase.cn/molecule-105665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2(7),3,5,10(15),11,13-hexaene; but-2-enedioic acid
IUPAC Traditional name
1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2(7),3,5,10(15),11,13-hexaene; butenedioic acid
Synonyms
Dizocilpine
(+)-MK 801 MALEATE SALT
CAS Number
77086-22-7
EC Number
278-614-5
PubChem SID
162093848
PubChem CID
11957625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02193687 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.44438058  LogD (pH = 7.4) 2.0864916 
Log P 3.3085747  Molar Refractivity 69.9624 cm3
Polarizability 27.347187 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
HP1093575 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02193687 external link
A very potent, selective non-competitive NMDA receptor antagonist.
U.S. patent 4,399,141 (Merck & Co., Inc.)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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