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

• ChemBase ID: 136220
• Molecular Formular: C4H7NO4
• Molecular Mass: 138.06670825
• Monoisotopic Mass: 138.04796195
• SMILES: [13CH2]([13C@@H]([13C](=O)O)[15NH2])[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13C@@H]([13C](=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)/t2-/m0/s1/i1+1,2+1,3+1,4+1,5+1
• InChIKey: CKLJMWTZIZZHCS-NYTNKSBQSA-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-13C4,15N,2,3,3-d3; L-Aspartic acid-13C4,15N

Database IDs

• CAS Number: 202468-27-7
• MDL Number: MFCD00144566; MFCD09842735
• PubChem SID: 162230491; 24881979
• PubChem CID: 16217560

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+5; M+8

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 137.97 by atom % calculation; mol wt 140.97 by atom % calculation
• Linear Formula: HO213C13CH213CH(15NH2)13CO2H
• Empirical Formula (Hill Notation): 13C4D3H415NO4

DETAILS

Sigma Aldrich - 607835

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.