3,4-Dichloro-L-phenylalanine

C₉H₉Cl₂NO₂CAS 52794-99-7234.08 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₉Cl₂NO₂
Molar mass: 234.08 g/mol
Exact mass: 233.0010 Da
logP: 1.95Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

52794-99-7

SMILES

N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O

InChIKey

NRCSJHVDTAAISV-QMMMGPOBSA-N

InChI

InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1

Weigh it out

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

Names and synonyms

5 names

L-Phenylalanine, 3,4-dichloro-
L-3,4-Dichlorophenylalanine
(S)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid
(2S)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid
(2S)-2-Azaniumyl-3-(3,4-dichlorophenyl)propanoate

Work with 3,4-Dichloro-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.

3,4-Dichloro-D-phenylalanine52794-98-6Enantiomer

Similar compounds

3-Chloro-L-tyrosine7423-93-077 % similar (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-866 % similar 4-Chloro-L-phenylalanine14173-39-866 % similar 4-Chloro-DL-phenylalanine7424-00-266 % similar 3-Chloro-L-phenylalanine80126-51-865 % similar 3-Chloro-D-phenylalanine80126-52-965 % similar 2-Chloro-L-phenylalanine103616-89-363 % similar D-Dopa5796-17-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dichloro-D-phenylalanine114872-98-9 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-8 4,6-Dichloro-2-methyl-nicotinic acid ethyl ester686279-09-4 Ethyl 2,4-dichloro-6-methylpyridine-3-carboxylate86129-63-7

Elsewhere

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