(2S)-2-aminobutanedioic acid

• ChemBase ID: 139784
• Molecular Formular: C4H7NO4
• Molecular Mass: 134.0960889
• Monoisotopic Mass: 134.0345426
• SMILES: C([C@@H](C(=O)O)[15NH2])C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](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)/t2-/m0/s1/i5+1
• InChIKey: CKLJMWTZIZZHCS-KPHKZEKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobutanedioic acid
• IUPAC Traditional name: L-aspartic acid
• Synonyms: L-Aspartic acid-15N,2,3,3-d3; L-Aspartic acid-15N; L-天冬氨酸-15N,2,3,3-d3

Database IDs

• CAS Number: 1308264-52-9; 3715-16-0
• MDL Number: MFCD00055777; MFCD04118130
• PubChem SID: 24860031; 162234032; 24880646
• PubChem CID: 16212100

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; 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

Product Information

• Isotopic Purity: 98 atom % 15N; 98 atom % D
• Mol. Weight: mol wt 134.09 by atom % calculation; mol wt 137.08 by atom % calculation
• Linear Formula: HO2CCD2CD(15NH2)CO2H; HO2CCH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 332135

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.

Sigma Aldrich - 572519

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.