Nitrotyrosine

C9H10N2O5CAS 621-44-3226.19 g/mol

Open in Covalent MOL file
H2NOHN+OO−OOH
Carboxylic acidNitroPhenolPrimary amine

Properties

Molecular formula
C9H10N2O5
Molar mass
226.19 g/mol
Exact mass
226.0590 Da
Melting point
215–217 °C (decomposes)
logP
0.25Crippen estimate
Polar surface area
126.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
621-44-3
SMILES
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey
FBTSQILOGYXGMD-LURJTMIESA-N
InChI
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • L-Tyrosine, 3-nitro-
  • Tyrosine, 3-nitro-, L-
  • 3-Nitro-L-tyrosine
  • NSC 37413
  • 3: PN: WO2005055810 PAGE: 59 claimed protein
  • (2S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid
  • (2S)-2-Azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate

Work with Nitrotyrosine

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

3,5-Dinitro-L-tyrosine17360-11-171 % similar D-Dopa5796-17-867 % similar DOPA59-92-767 % similar Dl-dopa63-84-367 % similar 4-Nitro-DL-phenylalanine2922-40-967 % similar p-Nitro-D-phenylalanine56613-61-767 % similar P-Nitrophenylalanine949-99-567 % similar D-3-Nitrophenylalanine169530-97-665 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2'-Anhydrouridine3736-77-4

Elsewhere

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