(2S)-2-amino(1,2,3,4-13C4)butanedioic acid

• ChemBase ID: 139768
• Molecular Formular: C4H7NO4
• Molecular Mass: 137.07329935
• Monoisotopic Mass: 137.05092706
• SMILES: [13CH2]([13C@@H]([13C](=O)O)N)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13C@@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/i1+1,2+1,3+1,4+1
• InChIKey: CKLJMWTZIZZHCS-UVYXLFMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1,2,3,4-^1^3C₄)butanedioic acid
• IUPAC Traditional name: (2S)-2-amino(1,2,3,4-^1^3C₄)butanedioic acid
• Synonyms: L-Aspartic acid-13C4

Database IDs

• CAS Number: 55443-54-4
• MDL Number: MFCD00083894
• PubChem SID: 162234016
• PubChem CID: 71310325

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+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 137.04 by atom % calculation
• Linear Formula: HO213C13CH213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 604852

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.