(1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1)

Basic Information

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CAS Number

77086-22-7

Molecular Formula

C20H19NO4

Molecular Weight

337.38 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

208.5-210°

Boiling Point

541°C at 760 mmHg

Flash Point

281°C

Solubility

DMSO: >20 mg/mL

Specific Rotation

D20 +114° (c = 0.0128 g/2 ml ethanol)

SMILES

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CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)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)/b;2-1-/t15-,16+;/m1./s1

InChIKey

QLTXKCWMEZIHBJ-PJGJYSAQSA-N

LogP

2.862300000000001

Topological Polar Surface Area

86.63 Å²

Hydrogen Bond Donor/Acceptor

3 / 5

Complexity

432

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

LP00872
Tox21_500872
(+)-MK-801 hydrogen maleate
SR-01000075457-4
BM162595
(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene (2Z)-but-2-enedioate
HMS3411H14
EX-A566
BCP9000949
HY-15084
BCP21811
s2876
NCGC00261557-01
EINECS 278-614-5
HMS2095E20
EU-0100872
6LR8C1B66Q
CS-1290
HMS1568E20
HMS3712E20
CHEMBL344151
Dizocilpine maleate [USAN]
SR-01000075457
HB0004
(+)-MK801
HMS3262P05
Dizocilipine maleate
(+)-MK 801 (Maleate)
UNII-6LR8C1B66Q
(+/-)-mk-801 hydrogen maleate
SR-01000075457-1

MDL Number

MFCD00082465

FAQ

What regulatory guidelines apply to (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7)?

Regulatory guidelines for (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7) include GHS classification, REACH regulations, and FDA/EPA requirements. GHS classifies it as a hazardous substance, requiring proper labeling and handling. REACH regulations mandate detailed safety data sheets (SDS) and registration for manufacturers and importers. FDA and EPA regulate its use in food and environmental contexts, ensuring no adverse health or environmental impacts.

Are there alternatives to (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7) in synthesis?

Several alternatives can be used in the synthesis of (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7). Common substitutes include similar cyclic compounds with modified functional groups, such as substituted azatetrandecanes or other isomers. It is advisable to consult a professional chemist to explore specific alternatives that fit the desired reaction conditions and product requirements.

What is the market or research trend for (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7)?

The market and research trends for (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7) focus on its application in pharmaceuticals and organic synthesis. Research is increasingly exploring its potential in drug development and specialized chemical reactions. Market trends indicate a steady demand, with ongoing studies aimed at optimizing its synthesis and expanding its use in various industries.

How should waste containing (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7) be handled?

Waste containing (1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene (2Z)-2-butenedioate (1:1) (CAS: 77086-22-7) should be handled according to local environmental protection regulations. Waste should be collected in appropriate containers and stored in a secure, ventilated area. Incineration or professional waste disposal services are recommended for safe disposal. Always ensure environmental protection precautions, such as proper personal protective equipment (PPE) and waste minimization practices, to prevent contamination and harm.