2-amino-3-hydroxy(1-13C)propanoic acid

• ChemBase ID: 138816
• Molecular Formular: C3H7NO3
• Molecular Mass: 106.08523484
• Monoisotopic Mass: 106.04594793
• SMILES: C(C([13C](=O)O)N)O
• Canonical SMILES: OCC([13C](=O)O)N
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/i3+1
• InChIKey: MTCFGRXMJLQNBG-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy(1-^1^3C)propanoic acid
• IUPAC Traditional name: 2-amino-3-hydroxy(1-^1^3C)propanoic acid
• Synonyms: DL-Serine-1-13C; DL-丝氨酸-1-13C

Database IDs

• CAS Number: 84344-20-7
• MDL Number: MFCD00084057
• PubChem SID: 162233067; 24872455
• PubChem CID: 12219644

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: 240 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 106.08 by atom % calculation
• Linear Formula: HOCH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 489107

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.