3-Chloro-D-alanine methyl ester,hydrochloride

C4H9Cl2NO2CAS 112346-82-4174.02 g/mol

Open in Covalent MOL file
OOClNH2HCl
Alkyl halideEsterPrimary amine

Properties

Molecular formula
C4H9Cl2NO2
Molar mass
174.02 g/mol
Exact mass
173.0010 Da
logP
0.15Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
112346-82-4
SMILES
COC(=O)[C@@H](CCl)N.Cl
InChIKey
POPBCSXDEXRDSX-AENDTGMFSA-N
InChI
InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m1./s1

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Names and synonyms

1 names
  • 3-Chloro-D-alanine methyl ester hydrochloride

Work with 3-Chloro-D-alanine 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

Similar compounds

(S)-Methyl 2-aminobutanoate hydrochloride56545-22-366 % similar Methyl D-homoalaninate hcl85774-09-066 % similar Methyl cysteinate hydrochloride18598-63-564 % similar Cystine dimethyl ester dihydrochloride32854-09-464 % similar Methyl DL-serinate hydrochloride5619-04-564 % similar Serine methyl ester hydrochloride5680-80-864 % similar Methyl D-serinate hydrochloride5874-57-764 % similar Dimethyl aspartate hydrochloride32213-95-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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