2-amino-4-methoxy-4-oxobutanoic acid hydrochloride

• ChemBase ID: 156823
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: COC(=O)CC(C(=O)O)N.Cl
• Canonical SMILES: COC(=O)CC(C(=O)O)N.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H
• InChIKey: QRBMPUYOGOCYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxy-4-oxobutanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-methoxy-4-oxobutanoic acid hydrochloride
• Synonyms: DL-Aspartic acid 4-methyl ester hydrochloride; DL-Aspartic acid β-methyl ester hydrochloride; DL-天冬氨酸-4-甲酯 盐酸盐; DL-天冬氨酸-β-甲酯 盐酸盐

Database IDs

• CAS Number: 1835-52-5
• EC Number: 217-399-4
• MDL Number: MFCD00214167
• Beilstein Number: 4715992
• PubChem SID: 24847098; 162250960
• PubChem CID: 12832747

CALCULATED PROPERTIES

• Acid pKa: 1.870612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3362358
• LogD (pH = 7.4): -3.360935
• Log P: -3.3361957
• Molar Refractivity: 31.3018 cm^3
• Polarizability: 12.917366 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (T)
• Linear Formula: CH3OCOCH2CH(NH2)COOH · HCl

DETAILS

Sigma Aldrich - 11245

Packaging
100, 500 mg in glass bottle