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(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate | CAS No. 116644-53-2

(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate

Basic Information

Chemical_Structure_Of
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CAS Number

116644-53-2

Molecular Formula

C29H38FN3O3

Molecular Weight

495.64 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Esters
Basic Chemical Raw Materials Organic Chemicals Ethers
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
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Herbicides
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

647.6℃/760mmHg

Solubility

Insuluble (1.8E-3 g/L) (25 ºC),

SMILES

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CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F

InChI

InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1

InChIKey

HBNPJJILLOYFJU-VMPREFPWSA-N

LogP

5.270900000000005

Topological Polar Surface Area

67.45 Ų

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

709

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

  • NCGC00015683-01
  • UNII-27B90X776A
  • NCGC00161420-12
  • 2-{2-[3-(1H-benzoimidazol-2-yl)-propylamino]-ethyl}-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester(Mibefradil)Methoxy-acetic acid
  • Lopac0_000748
  • Mibefradil [INN:BAN]
  • CHEBI:6920
  • 2-(2-((3-(1H-Benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl methoxyacetate (1S-cis)-
  • [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
  • 27B90X776A
  • CHEMBL45816
  • DB01388
  • Mibefradil
  • 116644-53-2
  • SDCCGSBI-0050726.P002
  • cid_16746591
  • Mibefradil dihydrochloride hydrate
  • HY-15553
  • Acetic acid, methoxy-, 2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, (1S-cis)-
  • NSC760798
  • (1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate
  • NCGC00161420-03
  • AC1L1TOE
  • NCGC00161420-01
  • Methoxy-acetic acid 2-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-amino}-ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-naphthalen-2-yl ester
  • Lopac-M-5441
  • 2-methoxyacetic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester;hydrate;hydrochloride
  • (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(1-methylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl (methyloxy)acetate
  • Ro-405967-001
  • MIBEFRADIL [VANDF]
  • ro40-5967

MDL Number

MFCD00868314

FAQ

What regulatory guidelines apply to (1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate (CAS: 116644-53-2)?
This compound is subject to the REACH regulations in the European Union, GHS classification for hazardous chemicals, and FDA regulations for pharmaceuticals. EPA guidelines also apply for environmental protection. Specific handling, storage, and disposal methods must be followed according to the material safety data sheet (MSDS).

Are there alternatives to (1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate (CAS: 116644-53-2) in synthesis?
Alternative reagents such as naphthalenyl methoxyacetic acid and benzimidazole derivatives can be used as starting materials. Isomers like (1R,2R)-isomers and analogs with different functional groups can also be explored as alternatives in the synthesis process.

What is the market or research trend for (1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate (CAS: 116644-53-2)?
Research trends indicate a focus on developing novel pharmaceuticals and agrochemicals due to its structural complexity and potential biological activity. Market trends show increasing demand in the pharmaceutical industry for compounds with antifungal and antibacterial properties. Additionally, there is growing interest in the application of such compounds in cancer therapy and pesticide development.

How should waste containing (1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate (CAS: 116644-53-2) be handled?
Waste containing this compound should be collected in appropriate containers and disposed of through incineration or professional hazardous waste disposal services. Precautions include proper labeling, containment to prevent spillage, and adherence to local and national regulations for hazardous waste management. Environmental protection measures are crucial to minimize ecological impact.

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Shanghai Mofu Medicine Technology Co., Ltd.

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(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate — ShangHaiChuangSai Technology Co Ltd

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Hubei Hanwei Chemical Co., Ltd.

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(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate — Shanghai Yuyeh Biotechnology Co., Ltd.

Shanghai Yuyeh Biotechnology Co., Ltd.

CAS Number: 116644-53-2

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(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate — HePeng （ ShangHai ） Biotechnology Co Ltd

HePeng （ ShangHai ） Biotechnology Co Ltd

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(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl methoxyacetate — ShenZhenAiTaHuaXue Co Ltd

ShenZhenAiTaHuaXue Co Ltd

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