2-amino(1-13C)butanedioic acid

• ChemBase ID: 151108
• Molecular Formular: C4H7NO4
• Molecular Mass: 134.09533484
• Monoisotopic Mass: 134.04086255
• SMILES: C(C([13C](=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)CC([13C](=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)/i4+1
• InChIKey: CKLJMWTZIZZHCS-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1-^1^3C)butanedioic acid
• IUPAC Traditional name: 2-amino(1-^1^3C)butanedioic acid
• Synonyms: DL-Aspartic acid-1-13C; DL-天冬氨酸-1-13C

Database IDs

• CAS Number: 137168-39-9
• MDL Number: MFCD00083886
• PubChem SID: 24872740; 162245266
• PubChem CID: 10290822

CALCULATED PROPERTIES

• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 134.09 by atom % calculation
• Linear Formula: HO2CCH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 492345

Packaging
250 mg in glass bottle
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.