β-Amino-2-nitrobenzenepropanoic acid

C₉H₁₀N₂O₄CAS 5678-48-8210.19 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro Primary amine

Properties

Molecular formula: C₉H₁₀N₂O₄
Molar mass: 210.19 g/mol
Exact mass: 210.0641 Da
Melting point: 222 °C
logP: 1.07Crippen estimate
Polar surface area: 106.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

5678-48-8

SMILES

NC(CC(=O)O)c1ccccc1[N+](=O)[O-]

InChIKey

XXBOYULKNZTOMN-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzenepropanoic acid, β-amino-2-nitro-
Hydrocinnamic acid, β-amino-o-nitro-
3-Amino-3-(2-nitrophenyl)propionic acid
3-Amino-3-(2-nitrophenyl)propanoic acid

Work with β-Amino-2-nitrobenzenepropanoic acid

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

β-Amino-3-nitrobenzenepropanoic acid5678-47-760 % similar (s)-3-Amino-3-(3-nitrophenyl)propionic acid734529-57-860 % similar β-Amino-2-chlorobenzenepropanoic acid68208-20-857 % similar (2-Nitrophenyl)acetic acid3740-52-155 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-952 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-852 % similar DL-β-Phenylalanine614-19-752 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-852 % 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 4-Nitro-DL-phenylalanine2922-40-9 p-Nitro-D-phenylalanine56613-61-7

Elsewhere

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