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2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid structure

CAS No:
484-78-6
Formula:
C10H12N2O4
Chemical Name:
2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
Synonyms:
2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid;3-hydroxykynurenine;Paralysin II;REF DUPL: 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid;REF DUPL: DL-3-Hydroxykynurenine;3-(3-Hydroxyanthraniloyl)alanine;NSC 96400;rac 3-Hydroxy Kynurenine

Description

ChEBI: A hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3.

Solid

3-hydroxykynurenine is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite.

3-Hydroxy-DL-kynurenine is a tryptophan metabolite with a molecular weight corresponding to 224Da. It is a chromophore or hydrophilic yellow compound present in the lens of the eye. 3-Hydroxy-DL-kynurenine is synthesized from kynurenineby the action of enzyme kynurenine 3-monooxygenase (KMO). It is metabolized to 3-hydroxyanthranilic acid and xanthurenic acid in the presence of enzymes kynureninase and kynurenine aminotransferases, respectively.

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid Basic Attributes

Molecular Weight：

224.21

Exact Mass：

224.21

NSC Number：

96400

Color/Form：

Light yellow to yellow

Characteristics

PSA：

127

XLogP3：

-2.5

Appearance：

Solid

Density：

1.2995 (rough estimate)

Melting Point：

213 °C (decomp)

Boiling Point：

365.61°C (rough estimate)

Refractive Index：

1.6620 (estimate)

PKA：

2.16±0.23(Predicted)

Collision Cross Section：

157.67 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|160.83 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|151.37 Å² [M-H]- [CCS Type: DT, Method: stepped-field]

Critical Temperature & Pressure：

2-8°C

Safety Information

wgk germany：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

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 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-(3-hydroxyanthraniloyl)alanine

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid Use and Manufacturing

3-Hydroxykynurenine is a metabolite of tryptophan. ential endogenous neurotoxin.

3-Hydroxy-DL-kynurenine is a tryptophan metabolite. Could be associated with symptoms in Parkinson''s disease.

3-Hydroxy-DL-kynurenine has been used:as a substrate for the recombinant human kynureninase assayas a reference standard in tandem mass spectrometry (MS/MS) analysisas a control for quantifying serum 3-Hydroxy-DL-kynurenine levels in diabetic retinopathy patients

Computed Properties

Molecular Weight:224.21
XLogP3:-2.5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:224.07970687
Monoisotopic Mass:224.07970687
Topological Polar Surface Area:127
Heavy Atom Count:16
Complexity:282
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

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