2-amino(2H3)butanedioic acid

• ChemBase ID: 134606
• Molecular Formular: C4H7NO4
• Molecular Mass: 133.10268
• Monoisotopic Mass: 133.03750771
• SMILES: C(C(=O)O)C(C(=O)O)N
• Canonical SMILES: OC(=O)CC(C(=O)O)N
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
• InChIKey: CKLJMWTZIZZHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(^2H₃)butanedioic acid
• IUPAC Traditional name: 2-amino(^2H₃)butanedioic acid
• Synonyms: DL-Aspartic acid-2,3,3-d3; DL-天冬氨酸-2,3,3-d3

Database IDs

• CAS Number: 14341-75-4
• EC Number: 210-513-3
• MDL Number: MFCD00144167
• PubChem SID: 162228882
• PubChem CID: 46932124

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 26.5327 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 136.07 by atom % calculation
• Linear Formula: HO2CCD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 589667

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.