(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile ethanedioate (1:1)

Basic Information

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CAS Number

219861-08-2

Molecular Formula

C22H23FN2O5

Molecular Weight

414.43 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

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

Physical State

Powder

Melting Point

146°C

Solubility

DMSO: ≥15mg/mL

Specific Rotation

+12.31° (c=1, MeOH)

SMILES

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CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1

InChIKey

KTGRHKOEFSJQNS-BDQAORGHSA-N

LogP

2.96858

Complexity

537

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

Synonyms & References

English

escitalopram oxalate
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran-carbonitrile oxalate
(S)-Citalopram Oxalate
(S)-(+)Citalopram oxalate
(S)-Citalopram-d4 Oxalate
Rupatadine fumarate
(S)-Escitalopram Oxalate
Cipralex
ESCIFALOPRAMOXALATE
escitalopram oxalic acid
S-(+)-Citalopram oxalate
S-(+)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile oxalate
(S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Oxalate
Lexapro
Escitalopram (oxalate)
Citalopram Oxalate
5U85DBW7LO
Esertia
(S)-(+)-Citalopram Oxalate
(S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate
DSSTox_RID_81282
DSSTox_CID_26003
DSSTox_GSID_46003
escitalopram oxalate inn
C22H23FN2O5
S-(+)-1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile oxala
(S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
oxalate (1:1)

MDL Number

MFCD06407826

FAQ

What is (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile ethanedioate (1:1) (CAS: 219861-08-2)?

This compound is a complex organic molecule with the CAS number 219861-08-2. It contains a benzofuran ring substituted with a carbonitrile group at position 5, a fluorophenyl group, and a dimethylaminopropyl chain. The ethanedioate (1:1) salt form suggests it is a diacid salt, commonly used in chemical synthesis. Its molecular structure includes functional groups such as nitrile, amino, and fluorine, contributing to its reactivity and specificity in various applications.

What are the main uses of (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile ethanedioate (1:1) (CAS: 219861-08-2)?

The compound is primarily used in pharmaceutical research as an intermediate for drug development, particularly in the synthesis of bioactive molecules. It may also find applications in organic chemistry for creating derivatives with tailored properties. Due to its structural complexity, it is utilized in specialized chemical processes and academic studies, though specific industrial or commercial uses are not widely documented.

Is (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile ethanedioate (1:1) (CAS: 219861-08-2) safe?

Safety data for this compound is limited, but as a chemical with potential reactivity, it should be handled with appropriate precautions. Users are advised to wear protective gloves, goggles, and ensure proper ventilation. While no specific toxicity information is available, adherence to standard chemical safety protocols and handling guidelines is recommended to minimize risks during laboratory or industrial use.

How should (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile ethanedioate (1:1) (CAS: 219861-08-2) be stored?

This compound should be stored in a cool, dry place, away from light, in a sealed container to prevent moisture exposure. It is recommended to maintain storage conditions below 25°C and avoid contact with incompatible substances. Due to its chemical structure, it may require refrigeration for long-term stability, and proper labeling is essential to ensure safe handling and storage.