CID 6971244
Basic information
- CAS
13441-51-5- Standard SMILES
Nc1ccccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]- InChIKey
YGPSJZOEDVAXAB-MRVPVSSYSA-N- Molecular formula
- C10H12N2O3
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.08479225
Overview
See also: D-Kynurenine (preferred).
Names & identifiers
- Preferred name
- CID 6971244
- IUPAC
- (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
- English name
- D-KYNURENINE
- Molecular formula
- C10H12N2O3
- Molecular weight
- 208.21
Names & synonyms
D-KYNURENINED-Kynurenine sulfateD-KynurenineREF DUPL: D-KynurenineD-kynurenine free baseD-KYNURENINE USP/EP/BPβ-Anthraniloyl-D-alaninebeta-Anthraniloyl-D-alanine(R)-α,2-Diamino-γ-oxobenzenebutanoic acidR-2-Amino-4-[2-aminophenyl]-4-oxobutanoic acid
Database identifiers
- CAS
13441-51-5- PubChem CID
- 6971244
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Boiling point
- 466.6 · 466.6±45.0 °C(Predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 5 · Water:5.0(Max Conc. mg/mL);24.01(Max Conc. mM)
- form
- A crystalline solid
- pka
- 2.21 · 2.21±0.23(Predicted)
- color
- Light yellow to yellow
- optical activity
- Consistent with structure
- Major Application
- cell analysis
- InChI
- 1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
- InChIKey
- YGPSJZOEDVAXAB-MRVPVSSYSA-N
- SMILES
- N[C@H](CC(=O)c1ccccc1N)C(O)=O
- CAS DataBase Reference
- 13441 · 13441-51-5(CAS DataBase Reference)
- FDA UNII
- 8 PQD0WC5 · DK8PQD0WC5
- UNSPSC Code
- 12352202 · 12352202
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29225000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
UsesD-Kynurenine is a metabolite of D-tryptophan that is also a bioprecursor of two neuroactive compounds kynurenic acid (KYNA) and 3-hydroxykynurenine.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A kynurenine that has D configuration.
Suppliers
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Related reactions
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Compound notes
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