β-Amino-3-fluorobenzenepropanoic acid

C₉H₁₀FNO₂CAS 117391-51-2183.18 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₀FNO₂
Molar mass: 183.18 g/mol
Exact mass: 183.0696 Da
Melting point: 237–239 °C
logP: 1.30Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Warning

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

117391-51-2

SMILES

NC(CC(=O)O)c1cccc(F)c1

InChIKey

GZNJUJNKZBHINS-UHFFFAOYSA-N

InChI

InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

Weigh it out

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

Names and synonyms

3 names

Benzenepropanoic acid, β-amino-3-fluoro-
3-Amino-3-(3-fluorophenyl)propionic acid
3-Amino-3-(3-fluorophenyl)propanoic acid

Work with β-Amino-3-fluorobenzenepropanoic 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

3-Amino-3-(4-fluorophenyl)propanoic acid325-89-370 % similar (R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-269 % similar 3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-969 % similar Dl-beta-(3-bromophenyl)alanine117391-50-168 % similar (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-268 % similar 3-Amino-3-(3-methylphenyl)propanoic acid68208-17-368 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-967 % similar 3-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid143438-91-967 % similar

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

Same formula

3-Fluoro-D-phenylalanine110117-84-5 4-Fluoro-L-phenylalanine1132-68-9 4-Fluoro-N-methoxy-N-methylbenzamide116332-54-8 (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-8 (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-0 4-Fluoro-D-phenylalanine18125-46-7 3-Fluoro-L-phenylalanine19883-77-3 2-Fluoro-L-phenylalanine19883-78-4

Elsewhere

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