3-Hydroxykynurenine

C₁₀H₁₂N₂O₄CAS 2147-61-7224.22 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone Phenol Primary amine

Properties

Molecular formula: C₁₀H₁₂N₂O₄
Molar mass: 224.22 g/mol
Exact mass: 224.0797 Da
Melting point: 213 °C (decomposes)
logP: -0.04Crippen estimate
Polar surface area: 126.6 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2147-61-7

SMILES

Nc1c(O)cccc1C(=O)CC(N)C(=O)O

InChIKey

VCKPUUFAIGNJHC-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Benzenebutanoic acid, α,2-diamino-3-hydroxy-γ-oxo-
Alanine, 3-(3-hydroxyanthraniloyl)-
α,2-Diamino-3-hydroxy-γ-oxobenzenebutanoic acid
Hydroxykynurenine
3-Hydroxy-DL-kynurenine
DL-3-Hydroxykynurenine
2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid

Work with 3-Hydroxykynurenine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

D-Kynurenine13441-51-564 % similar L-Kynurenine2922-83-064 % similar Kynurenine343-65-764 % similar 3-Hydroxyanthranilic acid548-93-651 % similar (±)-O-Tyrosine2370-61-850 % similar 2′-Amino-3′-hydroxyacetophenone4502-10-747 % similar 3-Aminotyrosine300-34-543 % similar 2-Chloro-L-phenylalanine103616-89-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-(2-Ethoxy-4-nitrophenyl)acetamide116496-76-5 (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-8 Stavudine3056-17-5 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-4

Elsewhere

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