3-Hydroxykynurenine

HCID 89CAS 2147-61-7
Substructure searchFind similar structures

Basic information

Standard SMILES
Nc1c(O)cccc1C(=O)CC(N)C(=O)O
InChIKey
VCKPUUFAIGNJHC-UHFFFAOYSA-N
Molecular formula
C10H12N2O4
Average molar mass
224.21 g/mol
Monoisotopic mass
224.07970686

Overview

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

Names & identifiers

Preferred name
3-Hydroxykynurenine
IUPAC
2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
English name
3-Hydroxy-DL-kynurenine
Molecular formula
C10H12N2O4
Molecular weight
224.21

Names & synonyms

3-Hydroxykynurenine484-78-62-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic aciddl-3-Hydroxykynurenine3-(3-Hydroxyanthraniloyl)alanineALANINE, 3-(3-HYDROXYANTHRANILOYL)-Benzenebutanoic acid, alpha,2-diamino-3-hydroxy-gamma-oxo-NSC-96400CHEBI:154727723548JL4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoatealpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid
Show more names
NSC 96400-13C2,15NDL-3-HYDROXYKYUNRENINEHYDROXY-DL-KYNURENINE, 3-Hydroxykynurenine-13C2,15N3-Hydroxykynurenine-13C2,15N3-Hydroxy-DL-kynurenine 3-Hydroxy-DL-kynurenine-13C2,15N
RefChem:943333-Hydroxy-dl-kynurenine2147-61-7HydroxykynurenineKynurenine, 3-hydroxy-Kynurenine, 3-hydroxy (R,S)MFCD00047832rac 3-Hydroxy Kynurenine Hydrochloride Salt

Database identifiers

CAS
2147-61-7、484-78-6
PubChem CID
89
DTXSID
DTXSID00862009
ChEMBL
CHEMBL442576
ChEBI
CHEBI:1547
UNII
27723548JL
EC Number
633-645-7
Nikkaji
J16.831I

Properties

Computed structural properties

XLogP
-2.5
Topological polar surface area
127 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
16

Experimental & physicochemical properties

Melting Point217 °C
Physical DescriptionSolid
Collision Cross Section160.83 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]

Physicochemical properties

Melting point
195 °C · >195°C (dec.)
storage temp.
2 · 2-8°C
solubility
DMSO (Slightly, Heated), Methanol (Slightly, Heated), Water (Slightly, Heated, Sonicated)
form
Solid
color
Light Yellow to Yellow
Stability
Hygroscopic

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
26-36

Chemistry & industry

Pharmacology

Tissue LocationsBrain
Cellular LocationsCytoplasm

Applications

UsesLabelled analogue of 3-Hydroxykynurenine is a metabolite of tryptophan. s generator and a potential endogenous neurotoxin.

Uses3-Hydroxy-DL-kynurenine is a tryptophan metabolite. Could be associated with symptoms in Parkinson''s disease.

Suppliers27 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Additional notes

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

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