CAS 16115-80-3 Dimethyl 2-aminomalonate hydrochloride (HCID 2734846)

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Basic information

CAS: 16115-80-3
Standard SMILES: COC(=O)C(N)C(=O)OC.Cl
InChIKey: QWNDKNJSEWOEDM-UHFFFAOYSA-N
Molecular formula: C5H10ClNO4
Average molar mass: 183.59 g/mol
Monoisotopic mass: 183.0298355

Names & identifiers

Preferred name: Dimethyl 2-aminomalonate hydrochloride
IUPAC: dimethyl 2-aminopropanedioate;hydrochloride
English name: Dimethyl aminomalonate hydrochloride
Molecular formula: C5H10ClNO4
Molecular weight: 183.59

Names & synonyms

Dimethyl 2-aminomalonate hydrochlorideMFCD00038880dimethyl 2-aminopropanedioate;hydrochloridePropanedioic acid, 2-amino-, 1,3-dimethyl ester, hydrochloride (1:1)1,3-DIMETHYL 2-AMINOPROPANEDIOATE HYDROCHLORIDEAminomalonic acid dimethyl ester hydrochloride2-Aminomalonic acid dimethyl ester hydrochlorideDimethyl 2-aminomalonate HClSCHEMBL655143(1,3-dimethoxy-1,3-dioxopropan-2-yl)azanium;chloridePropanedioic acid, amino-, dimethyl ester, hydrochlorideDTXSID40936455

Show more names

Dimethyl aminomalonate HCl2-AminomalonicaciddimethylesterHClDimethyl aminomalonate hydrochlorideDiMethyl aMinoMalonate hydrochloride 97%DIMETHYL AMINOMALONATE HYDROCHLORIDE, 97 %Dimethyl 2-aminopropane-1,3-dioate hydrochloride

Dimethyl2-aminomalonatehydrochlorideNSC522525NSC-522525Dimethyl aminomalonate hydrochloride, 97%SY019536DB-043481CS-0132445NS00054367

Properties

Computed structural properties

Topological polar surface area: 78.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 160 °C · 160 °C (dec.)(lit.)
storage temp.: Inert atmosphere,Room Temperature
solubility: 25 mg/mL, · water: soluble25mg/mL, clear, colorless to faintly yellow
form: Crystals or Crystalline Powder
color: Light yellow
Water Solubility: 25 mg/mL, · water: soluble 25mg/mL, clear, colorless to faintly yellow
BRN: 3696467 · 3696467
InChI: 1S/C5H9NO4.ClH/c1-9-4(7)3(6)5(8)10-2;/h3H,6H2,1-2H3;1H
InChIKey: QWNDKNJSEWOEDM-UHFFFAOYSA-N
SMILES: Cl[H].COC(=O)C(N)C(=O)OC
CAS DataBase Reference: 16115 · 16115-80-3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29224999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesDimethyl aminomalonate hydrochloride (aminomalonic acid dimethyl ester hydrochloride) may be used in synthesis of methyl 3-phenyl-5-hydantoincarboxylate and Boc-Leu-Ama(OMe)2(Boc= tert-butyloxycarbonyl, Leu= leucine, Ama= aminomalonic acid). It may be used as starting reagent in the synthesis of the following:(R,S)-2-phenethylcysteine hydrochloridedimethyl 2,2,2-polynitroalkylnitroaminonitromalonatespirotryprostatin B

General DescriptionDimethyl aminomalonate hydrochloride is a hydrochloride salt of a dialkyl aminomalonate.