chempirical

4-Nitro-DL-phenylalanine

C9H10N2O4CAS 2922-40-9210.19 g/mol

Open in Covalent MOL file
H2NN+OO−OOH
Carboxylic acidNitroPrimary amine

Properties

Molecular formula
C9H10N2O4
Molar mass
210.19 g/mol
Exact mass
210.0641 Da
Melting point
233–236 °C
logP
0.55Crippen estimate
Polar surface area
106.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
2922-40-9
SMILES
NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey
GTVVZTAFGPQSPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)

Weigh it out

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

Names and synonyms

10 names
  • Phenylalanine, 4-nitro-
  • 2-Amino-3-(4-nitrophenyl)propanoic acid
  • Alanine, 3-(p-nitrophenyl)-, DL-
  • DL-Phenylalanine, 4-nitro-
  • 4-Nitrophenylalanine
  • DL-p-Nitrophenylalanine
  • DL-4-Nitrophenylalanine
  • NSC 14786
  • NSC 148865
  • α-Amino-4-nitrobenzenepropanoic acid

Work with 4-Nitro-DL-phenylalanine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Nitro-L-phenylalanine monohydrate207591-86-4Hydrate, defined stereoisomer P-Nitrophenylalanine949-99-5Defined stereoisomer p-Nitro-D-phenylalanine56613-61-7Defined stereoisomer

Similar compounds

Nitrotyrosine621-44-367 % similar 3,5-Dinitro-L-tyrosine17360-11-164 % similar D-Tyrosine556-02-562 % similar DL-Tyrosine556-03-662 % similar Tyrosine60-18-462 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-861 % similar p-Amino-DL-phenylalanine hydrate2922-41-060 % similar 4-Amino-L-phenylalanine943-80-660 % similar

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

Same formula

3-Amino-3-(4-nitrophenyl)propanoic Acid102308-62-3 N-(4-Methoxy-2-nitrophenyl)acetamide119-81-3 D-2-Nitrophenylalanine169383-17-9 D-3-Nitrophenylalanine169530-97-6 3-Nitro-L-phenylalanine19883-74-0 L-2-Nitrophenylalanine19883-75-1 β-Amino-3-nitrobenzenepropanoic acid5678-47-7

Elsewhere

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