2-amino(2-13C)butanedioic acid

• ChemBase ID: 151327
• Molecular Formular: C4H7NO4
• Molecular Mass: 135.08874374
• Monoisotopic Mass: 135.03789744
• SMILES: C([13CH](C(=O)O)[15NH2])C(=O)O
• Canonical SMILES: OC(=O)C[13CH](C(=O)O)[15NH2]
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i2+1,5+1
• InChIKey: CKLJMWTZIZZHCS-BFQMUAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(2-^1^3C)butanedioic acid
• IUPAC Traditional name: 2-amino(2-^1^3C)butanedioic acid
• Synonyms: DL-Aspartic acid-2-13C,15N; DL-天冬氨酸-2-13C,15N

Database IDs

• CAS Number: 98532-13-9
• MDL Number: MFCD00083895
• PubChem SID: 24872741; 162245482
• PubChem CID: 12598255

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+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 135.07 by atom % calculation
• Linear Formula: HO2CCH213CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 492353

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.