1,3-dimethyl 2-aminopropanedioate hydrochloride

• ChemBase ID: 148259
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: COC(=O)C(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(C(=O)OC)N.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c1-9-4(7)3(6)5(8)10-2;/h3H,6H2,1-2H3;1H
• InChIKey: QWNDKNJSEWOEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-aminopropanedioate hydrochloride
• IUPAC Traditional name: 1,3-dimethyl 2-aminopropanedioate hydrochloride
• Synonyms: Aminomalonic acid dimethyl ester hydrochloride; Dimethyl aminomalonate hydrochloride; Aminomalonic acid dimethyl ester 盐酸盐; 氨基丙二酸二乙酯 盐酸盐

Database IDs

• CAS Number: 16115-80-3
• EC Number: 240-284-5
• MDL Number: MFCD00038880
• Beilstein Number: 3696467
• PubChem SID: 162242435; 24864387
• PubChem CID: 2734846

CALCULATED PROPERTIES

• Acid pKa: 14.944775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8972831
• LogD (pH = 7.4): -0.86184055
• Log P: -0.86136943
• Molar Refractivity: 31.5217 cm^3
• Polarizability: 13.146262 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: NH2CH(COOCH3)2 · HCl

DETAILS

Sigma Aldrich - 391549

Packaging
25 g in poly bottle
5 g in glass bottle