1,4-dimethyl (2S)-2-aminobutanedioate hydrochloride

• ChemBase ID: 103033
• Molecular Formular: C6H12ClNO4
• Molecular Mass: 197.61678
• Monoisotopic Mass: 197.04548555
• SMILES: Cl.COC(=O)C[C@H](N)C(=O)OC
• Canonical SMILES: COC(=O)C[C@@H](C(=O)OC)N.Cl
• 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
• InChIKey: PNLXWGDXZOYUKB-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: methyl aspartic acid hydrochloride
• Synonyms: L-ASPARTIC ACID DIMETHYL ESTER HYDROCHLORIDE; L-Aspartic acid dimethyl ester hydrochloride; dimethyl (2S)-2-aminosuccinate hydrochloride; L-天冬氨酸二甲酯 盐酸盐

Database IDs

• CAS Number: 32213-95-9
• EC Number: 250-957-5
• MDL Number: MFCD00038878
• PubChem SID: 24869140; 162090259
• PubChem CID: 2734892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9383881
• LogD (pH = 7.4): -0.9768358
• Log P: -0.92873514
• Molar Refractivity: 36.0709 cm^3
• Polarizability: 14.95779 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)
• Hydrophobicity(logP): -0.494

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

Product Information

• Purity: 95%; 97%
• Salt Data: HCl
• Linear Formula: CH3O2CCH2CH(NH2)CO2CH3 · HCl

DETAILS

MP Biomedicals - 02150405

Hydrochloride
Crystalline

Sigma Aldrich - 456233

Packaging
5, 25 g in glass bottle