(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid

• ChemBase ID: 136572
• Molecular Formular: C3H7NO3
• Molecular Mass: 108.07054451
• Monoisotopic Mass: 108.0526576
• SMILES: [13CH2]([13C@@H]([13C](=O)O)N)O
• Canonical SMILES: O[13CH2][13C@@H]([13C](=O)O)N
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i1+1,2+1,3+1
• InChIKey: MTCFGRXMJLQNBG-GCCOVPGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-hydroxy(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-hydroxy(1,2,3-^1^3C₃)propanoic acid
• Synonyms: L-Serine-13C3

Database IDs

• MDL Number: MFCD00144677
• PubChem SID: 162230842
• PubChem CID: 71309922

CALCULATED PROPERTIES

• Acid pKa: 2.03399
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8875728
• LogD (pH = 7.4): -3.8992038
• Log P: -3.8877351
• Molar Refractivity: 22.041 cm^3
• Polarizability: 9.0643015 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +14.6°, c = 2 in 1 M HCl
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 108.05 by atom % calculation
• Linear Formula: HO13CH213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 604887

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.