3-Chloro-L-phenylalanine

C₉H₁₀ClNO₂CAS 80126-51-8199.63 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₀ClNO₂
Molar mass: 199.63 g/mol
Exact mass: 199.0400 Da
logP: 1.29Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

80126-51-8

SMILES

C1=CC(=CC(=C1)Cl)C[C@@H](C(=O)O)N

InChIKey

JJDJLFDGCUYZMN-QMMMGPOBSA-N

InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

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Names and synonyms

1 names

L-3-Chlorophenylalanine

Work with 3-Chloro-L-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.

3-Chloro-D-phenylalanine80126-52-9Enantiomer

Similar compounds

L-M-Tyrosine587-33-771 % similar DL-m-Tyrosine775-06-471 % similar 4-Chloro-DL-phenylalanine7424-00-270 % similar 3-Fluoro-D-phenylalanine110117-84-569 % similar 3-Fluoro-L-phenylalanine19883-77-369 % similar 3-Fluorophenylalanine2629-54-169 % similar 3-Fluorophenylalanine456-88-269 % similar 3-Methylphenylalanine114926-37-368 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-L-phenylalanine103616-89-3 (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-3 (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-4 (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-8 Methyl (alphaS)-alpha-amino-2-chlorobenzeneacetate141109-14-0 Methyl (2R)-2-amino-2-(2-chlorophenyl)acetate141109-16-2 4-Chloro-L-phenylalanine14173-39-8 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-8

Elsewhere

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