(3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (1:1)

Basic Information

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CAS Number

82586-55-8

Molecular Formula

C25H31ClN2O5

Molecular Weight

474.99 g/mol

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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

118-132°C

Boiling Point

662°C at 760 mmHg

Flash Point

354.1 °C

Solubility

H2O: >10mg/mL

Specific Rotation

+14.5 ° (c=1.2, EtOH)

SMILES

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CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl

InChI

InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1

InChIKey

IBBLRJGOOANPTQ-JKVLGAQCSA-N

LogP

2.9889000000000006

Topological Polar Surface Area

95.94000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

648

Safety Information

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Hazard Statement

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

Sensitiveness

photo-sensitive

Toxicity

Freely sol in aq solvents. LD50 in male, female mice, rats (mg/kg): 1739, 1840, 4280, 3541 orally; 504, 523, 158, 107 i.v. (Kaplan, 1989)

Synonyms & References

English

BQ164301
DTXCID501221
IBBLRJGOOANPTQ-JKVLGAQCSA-N
AC-1655
QUINAPRIL HYDROCHLORIDE [ORANGE BOOK]
Quinapril hydrochloride- Bio-X
C07340
QUINARETIC COMPONENT QUINAPRIL HYDROCHLORIDE
Quinapril hydrochloride, United States Pharmacopeia (USP) Reference Standard
ACCURETIC COMPONENT QUINAPRIL HYDROCHLORIDE
QUINAPRIL HYDROCHLORIDE [EP MONOGRAPH]
HY-B0477
Quinaprilhydrochloride
Accupril
EN300-175294
Quinapril hydrochloride, >=98% (HPLC), solid
Q27108138
QUINAPRIL HCL
Quinapril hydrochloride [USAN:USP]
PD-109522
NC00722
CHEMBL1201011
PD109452-2
Tox21_111381
(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
Quinapril Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material
QUINAPRIL HYDROCHLORIDE [HSDB]
SMR000499582
QUINAPRIL HYDROCHLORIDE (USP-RS)
SPECTRUM1503076
Quinapril Hydrochloride ,(S)

MDL Number

MFCD00889215

FAQ

What is (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (1:1) (CAS: 82586-55-8)?

This compound, with the CAS number 82586-55-8, is a hydrochloride salt of a complex organic molecule. It contains a tetrahydroisoquinoline ring and is substituted with an L-alanyl group and a butanyl chain. The compound is known for its pharmaceutical relevance due to its structural similarity to various bioactive agents and is commonly used in research settings for drug development and chemical synthesis.

What are the main uses of (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (1:1) (CAS: 82586-55-8)?

The compound is primarily used in the development of pharmaceutical agents, particularly in research related to central nervous system disorders. It may also find applications in organic chemistry as a precursor for synthesizing more complex molecules and is relevant in drug discovery and biochemistry studies due to its structural features.

Is (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (1:1) (CAS: 82586-55-8) safe?

Safety of this compound should be evaluated on a case-by-case basis. As a chemical compound, it is generally considered to have moderate toxicity potential. Proper handling, including the use of personal protective equipment (PPE), is recommended. It is important to follow safety guidelines and regulations when working with this substance in laboratory or industrial settings.

How should (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (1:1) (CAS: 82586-55-8) be stored?

This compound should be stored in a cool, dry, and dark place, preferably at temperatures below 25°C. It is sensitive to moisture and light, so it should be kept in a sealed container. Storage in a well-ventilated area is also recommended to ensure long-term stability and prevent degradation.