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Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1)

Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1) structure

CAS No:
79416-27-6
Formula:
C6H11NO3.ClH
Chemical Name:
Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1)
Synonyms:
Pentanoic acid,5-amino-4-oxo-,methyl ester,hydrochloride (1:1);Pentanoic acid,5-amino-4-oxo-,methyl ester,hydrochloride;Methyl 5-aminolevulinate hydrochloride;Methyl 5-amino-4-oxopentanoate hydrochloride;P 1202;Methyl aminolevulinate hydrochloride;Metvix;5-Amino-4-oxopentanoic acid methyl ester hydrochloride;δ-Aminolevulinic acid methyl ester hydrochloride;5-Aminolevulinic acid methyl ester hydrochloride;Methyl ALA ester hydrochloride
Categories:
Cosmetic Ingredient > Antioxidant Ingredient

Description

Methyl aminolevulinate hydrochloride is an agent used as a sensitizer in photodynamic therapy (PDT). Methyl aminolevulinate is a prodrug that can be metabolized to Protoporphyrin IX[1].

Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1) Basic Attributes

Molecular Weight：

181.62

Exact Mass：

181.050568

EC Number：

279-151-1

UNII：

7S73606O1A

DSSTox ID：

DTXSID4045630

HScode：

2922509090

Characteristics

PSA：

69.4

XLogP3：

0.96970

Melting Point：

119.0-121.0 °C

Boiling Point：

228ºC at 760 mmHg

Flash Point：

99.5ºC

Water Solubility：

H2O: very faint turbidity

Storage Conditions：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Drug Indication：

Treatment of acne vulgaris

MeSH：

Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms. (See all compounds classified as Photosensitizing Agents.)

MeSH Entry Terms：

MAOP cpd

Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1) Use and Manufacturing

Methods of Manufacturing

weighing 2g (11mmol) In a 50 mL round bottom flask, The intermediate 1-1, 5-ALA-OMe·HCl (2.6 mmol) was dispersed in ultra dry THF under nitrogen, and DIPEA (3.9 mmol) was slowly added dropwise. After reacting at room temperature overnight, the solvent was dissolved and the residue was dissolved. Dichloromethane (20 mL) was washed once with saturated aqueous ammonium chloride, saturated sodium bicarbonate and brine, and dried over anhydrous sodium sulfate. Rate 76%).General procedure: Compound 1 or 2 and 5-ALA-OMe hydrochloride (2.6 mmol)were dissolved in dry tetrahydrofuran (10 mL) under nitrogen, andDIPEA (3.9 mmol) in tetrahydrofuran (1 mL) was dropwise addedover 1 h. The mixture was stirred overnight at room temperature, and then the solvent was removed in vacuo. The crude product wasdissolved in CH2Cl2 (20 mL), followed by wash with 20 mL ofsaturated NaHCO3 solution, saturated NH4Cl solution and brine. Theorganic phasewas dried over Na2SO4, and the solvent was removedin vacuo. The final product was purified using silica gel columnchromatography to give a white solid.Dimethyl 4, 7, 16, 19-tetraoxo-8, 15-dioxa-6, 17-diazadocosanedioate (HA): 73% yield.

Uses

5-Aminolevulinic acid methyl ester hydrochloride is used in photodynamic therapy.

Use Classification：

Human Drugs -> EU pediatric investigation plans|Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients

Computed Properties

Molecular Weight:181.62
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:181.0505709
Monoisotopic Mass:181.0505709
Topological Polar Surface Area:69.4
Heavy Atom Count:11
Complexity:133
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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5-Aminolevulinic acid methyl ester hydrochloride CAS 79416-27-6 5-Aminolevulinic acid methyl ester

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5-Aminolevulinic acid methyl ester hydrochloride

CAS No.: 79416-27-6

Grade: Pharmaceutical Grade

Content: 99%

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Guide of Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1)

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
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Pentanoic acid, 5-amino-4-oxo-, methyl ester, hydrochloride (1:1)

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