chempirical

4-Chloro-D-phenylalanine methyl ester hydrochloride

C10H13Cl2NO2CAS 33965-47-8250.12 g/mol

Open in Covalent MOL file
OOClH2NHCl
Aryl halideEsterPrimary amine

Properties

Molecular formula
C10H13Cl2NO2
Molar mass
250.12 g/mol
Exact mass
249.0323 Da
logP
1.80Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
33965-47-8
SMILES
COC(=O)[C@@H](CC1=CC=C(C=C1)Cl)N.Cl
InChIKey
GCBCWTWQAFLKJG-SBSPUUFOSA-N
InChI
InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m1./s1

Weigh it out

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

Work with 4-Chloro-D-phenylalanine methyl ester hydrochloride

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.

DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-1Stereo not defined

Similar compounds

Methyl (R)-phenylalaninate hydrochloride13033-84-673 % similar (±)-Phenylalanine methyl ester hydrochloride5619-07-873 % similar Methyl L-phenylalaninate hydrochloride7524-50-773 % similar DL-p-Chlorophenylalanine ethyl ester hydrochloride52031-05-772 % similar Methyl L-tyrosinate hydrochloride3417-91-271 % similar Methyl D-tyrosinate hydrochloride3728-20-971 % similar Methyl (S)-2-amino-3-(4-tert-butoxyphenyl)propanoate hydrochloride51482-39-465 % similar Phenylalanine methyl ester2577-90-465 % similar

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

Same formula

(R)-3-Amino-4-(2-chlorophenyl)butanoic acid hydrochloride268734-28-7 (S)-3-Amino-4-(3-chlorophenyl)butanoic acid hydrochloride270596-38-8

Elsewhere

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