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77086-19-2 molecular structure
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(1R,9S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene; but-2-enedioic acid

ChemBase ID: 155361
Molecular Formular: C20H19NO4
Molecular Mass: 337.36916
Monoisotopic Mass: 337.13140809
SMILES and InChIs

SMILES:
C[C@]12c3ccccc3C[C@H](N1)c1c2cccc1.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
C[C@@]12N[C@H](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)/t15-,16+;/m0./s1
InChIKey:
QLTXKCWMEZIHBJ-IDVLALEDSA-N

Cite this record

CBID:155361 http://www.chembase.cn/molecule-155361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene; but-2-enedioic acid
IUPAC Traditional name
(1R,9S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene; butenedioic acid
Synonyms
(5R,10S)-(-)-5-Methyl-10,11-dihydro-5H-dibenzo-[a,d]-cyclo-hepten-5,10-imine hydrogen maleate
(-)-MK-801 hydrogen maleate
CAS Number
77086-19-2
MDL Number
MFCD00082466
PubChem SID
162249499
24277961
PubChem CID
71312123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M108 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312123 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

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]25/D -117.7°, c = 1 in methanol(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
room temp expand Show data source
Gene Information
human ... GRIN1(2902), GRIN2C(2905), GRIN2D(2906), GRIN3A(116443), GRIN3B(116444), GRINA(2907)mouse ... GRIN1(14810), GRIN2C(14813), GRIN2D(14814), GRIN3A(242443), GRIN3B(170483), GRINA(66168)rat ... GRIN1(24408), GRIN2C(24411), GRIN2D(24412), GRIN3A(191573), GRIN3B(170796), GRINA(266668) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H15N · C4H4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M108 external link
Biochem/physiol Actions
Less active enantiomer of (+)-MK-801 hydrogen maleate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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