(2S,3R)-2-amino-3-hydroxy(1,2-13C2)butanoic acid

• ChemBase ID: 135578
• Molecular Formular: C4H9NO3
• Molecular Mass: 121.10446968
• Monoisotopic Mass: 121.06495283
• SMILES: C[C@H]([13C@@H]([13C](=O)O)N)O
• Canonical SMILES: C[C@H]([13C@@H]([13C](=O)O)N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i3+1,4+1
• InChIKey: AYFVYJQAPQTCCC-KCVAWDAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy(1,2-^1^3C₂)butanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy(1,2-^1^3C₂)butanoic acid
• Synonyms: L-Threonine-1,2-13C2; L-苏氨酸-1,2-13C2

Database IDs

• MDL Number: MFCD09842690
• PubChem SID: 162229852
• PubChem CID: 71309323

CALCULATED PROPERTIES

• Acid pKa: 2.207432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4708102
• LogD (pH = 7.4): -3.4806278
• Log P: -3.4709635
• Molar Refractivity: 26.4598 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 °C (dec.)
• Optical Rotation: [α]20/D -27.4°, c = 1 in H2O
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 121.08 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C2H9NO3

DETAILS

Sigma Aldrich - 668060

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.