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DL-KYNURENINE

DL-KYNURENINE structure

CAS No:
343-65-7
Formula:
C10H12N2O3
Chemical Name:
DL-KYNURENINE
Synonyms:
TIMTEC-BB SBB005347;2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid;Alanine, 3-anthraniloyl-;Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-;Kynurenin;Kynurenine;Quinurenine;3-ANTHRANILOYL-DL-ALANINE
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

ChEBI: A ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group.

Kynurenine is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.|A metabolite of the essential amino acid tryptophan metabolized via the tryptophan-kynurenine pathway.

Crystallise it from H2O or aqueous AcOH. The picrate has m 188.5-189o(dec) after crystallisation from H2O. (±)-Kynurenine has m 218o. [Greenstein & Winitz The Chemistry of the Amino Acids J. Wiley, Vol 3 p2726 1961, Beilstein 14 III 1657, 14 IV 2562.]

DL-KYNURENINE Basic Attributes

Molecular Weight：

208.22

Exact Mass：

208.21

BRN：

2697333

EC Number：

206-445-9

Color/Form：

Pale Yellow to Light Yellow

HScode：

2922509090

Characteristics

PSA：

106.41000

XLogP3：

1.09

Density：

1.343±0.06 g/cm3 (20 ºC 760 Torr)

Melting Point：

~235 °C (dec.)

Boiling Point：

347.41°C (rough estimate)

Flash Point：

236.0±28.7 °C

Refractive Index：

1.4830 (estimate)

PKA：

2.21±0.23(Predicted)

Collision Cross Section：

151.07 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|149.3 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|149.6 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|152.8 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|153.1 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|146 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]|149.6 Å² [M+H]+

Critical Temperature & Pressure：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

Drug Information

MeSH Entry Terms：

Kynurenine

DL-KYNURENINE Use and Manufacturing

A tryptophan metabolite, is a precursor of kynurenic acid, which is an antagonist of N-methyl-aspartate receptor. An amino acid produced in the body from tryptophan vasodilator, immunomodulator

vasodilator, immunomodulator

Computed Properties

Molecular Weight:208.21
XLogP3:-2.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:208.08479225
Monoisotopic Mass:208.08479225
Topological Polar Surface Area:106
Heavy Atom Count:15
Complexity:255
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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DL-KYNURENINE In STOCK

CAS No.: 343-65-7

Grade: Industrial Grade

Content: 99%

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