(2S)-2-amino(1-13C)butanedioic acid

• ChemBase ID: 145820
• Molecular Formular: C4H7NO4
• Molecular Mass: 134.09533484
• Monoisotopic Mass: 134.04086255
• SMILES: C([C@@H]([13C](=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H]([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)/t2-/m0/s1/i4+1
• InChIKey: CKLJMWTZIZZHCS-GZPBOPPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1-^1^3C)butanedioic acid
• IUPAC Traditional name: (2S)-2-amino(1-^1^3C)butanedioic acid
• Synonyms: L-Aspartic acid-1-13C

Database IDs

• CAS Number: 81201-97-0
• MDL Number: MFCD00083887
• PubChem SID: 162240022; 24872511
• PubChem CID: 16213451

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.)
• Optical Rotation: [α]25/D +25.0°, c = 2 in 5 M HCl
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281

Product Information

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

DETAILS

Sigma Aldrich - 489972

Packaging
100 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.