4-Nitro-L-phenylalanine monohydrate

C₉H₁₂N₂O₅CAS 207591-86-4228.20 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro Primary amine

Properties

Molecular formula: C₉H₁₂N₂O₅
Molar mass: 228.20 g/mol
Exact mass: 228.0746 Da
logP: -0.28Crippen estimate
Polar surface area: 138.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed22.2% of notifiers
H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

207591-86-4

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](=O)[O-].O

InChIKey

OLZDHJRNUIXKLU-QRPNPIFTSA-N

InChI

InChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m0./s1

Weigh it out

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

Work with 4-Nitro-L-phenylalanine monohydrate

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.

P-Nitrophenylalanine949-99-5Anhydrous 4-Nitro-DL-phenylalanine2922-40-9Anhydrous, stereo not defined p-Nitro-D-phenylalanine56613-61-7Anhydrous, enantiomer

Similar compounds

D-3-Nitrophenylalanine169530-97-667 % similar 3-Nitro-L-phenylalanine19883-74-067 % similar Nitrotyrosine621-44-363 % similar D-2-Nitrophenylalanine169383-17-960 % similar 3,5-Dinitro-L-tyrosine17360-11-160 % similar L-2-Nitrophenylalanine19883-75-160 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-857 % similar D-Tyrosine556-02-557 % similar

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

Same formula

Zebularine3690-10-6 2'-Deoxypseudouridine39967-60-7 3'-Deoxyuridine7057-27-4 Deoxyuridine951-78-0

Elsewhere

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