Dimethyl aspartate hydrochloride

C6H12ClNO4CAS 32213-95-9197.62 g/mol

Open in Covalent MOL file
OONH2OOHCl
EsterPrimary amine

Properties

Molecular formula
C6H12ClNO4
Molar mass
197.62 g/mol
Exact mass
197.0455 Da
Melting point
116–117 °C
logP
-0.53Crippen estimate
Polar surface area
78.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
32213-95-9
SMILES
COC(=O)C[C@H](N)C(=O)OC.Cl
InChIKey
PNLXWGDXZOYUKB-WCCKRBBISA-N
InChI
InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m0./s1

Weigh it out

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

Names and synonyms

8 names
  • L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
  • L-Aspartic acid, dimethyl ester, hydrochloride
  • Aspartic acid, dimethyl ester, hydrochloride, L-
  • Dimethyl L-aspartate hydrochloride
  • Dimethyl (S)-aspartate hydrochloride
  • NSC 112494
  • Dimethyl (S)-2-aminosuccinate hydrochloride
  • 1,4-Dimethyl (2S)-2-aminobutanedioate hydrochloride

Work with Dimethyl aspartate 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.

D-Aspartic acid dimethyl ester hydrochloride69630-50-8Enantiomer

Similar compounds

H-Asp(OtBu)-OMe.HCl2673-19-072 % similar 1,5-Dimethyl 2-aminopentanedioate hydrochloride13515-99-671 % similar Dimethyl L-glutamate hydrochloride23150-65-471 % similar Dimethyl D-glutamate hydrochloride27025-25-871 % similar L-Aspartic acid β-methyl ester hydrochloride16856-13-666 % similar (S)-Methyl 2-aminobutanoate hydrochloride56545-22-364 % similar Methyl D-homoalaninate hcl85774-09-064 % similar Methyl L-asparaginate hydrochloride57461-34-462 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dimethyl iminodiacetate hydrochloride39987-25-2 (S)-3-Aminohexanedioic acid hydrochloride61884-74-0

Elsewhere

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