1,3-diethyl 2-aminopropanedioate hydrochloride

• ChemBase ID: 85626
• Molecular Formular: C7H14ClNO4
• Molecular Mass: 211.64336
• Monoisotopic Mass: 211.06113561
• SMILES: O=C(C(C(=O)OCC)N)OCC.Cl
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)N.Cl
• InChI: InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H
• InChIKey: GLFVNTDRBTZJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-aminopropanedioate hydrochloride
• IUPAC Traditional name: 1,3-diethyl 2-aminopropanedioate hydrochloride
• Synonyms: Aminomalonic acid diethyl ester hydrochloride; Diethyl aminomalonate hydrochloride; DIETHYLAMINO MALONATE HYDROCHLORIDE; Diethyl 2-aminopropane-1,3-dioate hydrochloride; Diethyl 2-aminomalonate hydrochloride 99%; diethyl 2-aminomalonate hydrochloride; 1,3-diethyl 2-aminopropanedioate hydrochloride; 二乙基氨基马来酸酯 盐酸盐; 氨基丙二酸二乙酯 盐酸盐; 氨基马来酸二乙酯.盐酸盐

Database IDs

• CAS Number: 13433-00-6
• EC Number: 236-556-8
• MDL Number: MFCD00012510
• Beilstein Number: 3568037
• PubChem SID: 24894222; 162072742
• PubChem CID: 3084143

CALCULATED PROPERTIES

• Acid pKa: 14.335688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18361476
• LogD (pH = 7.4): -0.14822398
• Log P: -0.1477535
• Molar Refractivity: 41.0189 cm^3
• Polarizability: 16.775362 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 165-170 °C (dec.)(lit.); 166°C; 166(dec.)°C; ca 165°C dec.
• Hydrophobicity(logP): 0.197

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (AT); 95%; 97%; 98%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: NH2CH2(COOC2H5)2 · HCl

DETAILS

MP Biomedicals - 05208937

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D87589

Packaging
10, 25, 100 g in poly bottle

REFERENCES

• Diethyl aminomalonate with formaldehyde generates an azomethine ylide which can undergo cycloadditions with 1,2-dipolarophiles to form pyrrolidines: Tetrahedron Lett., 29, 6649 (1988):