(2R)-3-amino-2-fluoro(1,2,3-13C3)propanoic acid

• ChemBase ID: 160090
• Molecular Formular: C3H6FNO2
• Molecular Mass: 110.06160771
• Monoisotopic Mass: 110.04832117
• SMILES: [13C](=O)([13C@@H]([13CH2]N)F)O
• Canonical SMILES: N[13CH2][13C@H]([13C](=O)O)F
• InChI: InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/i1+1,2+1,3+1
• InChIKey: OJQNRNQELNLWHH-FMYLKJIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-fluoro(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-fluoro(1,2,3-^1^3C₃)propanoic acid
• Synonyms: α-Fluoro-β-alanine-13C3H949230; (R)-3-Amino-2-fluoropropanoic Acid-13C3; (2R)-3-Amino-2-fluoropropanoic Acid-13C3

Database IDs

• PubChem SID: 162254225
• PubChem CID: 45039267

CALCULATED PROPERTIES

• Acid pKa: 2.9690502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9981396
• LogD (pH = 7.4): -3.0070698
• Log P: -2.9976935
• Molar Refractivity: 20.3489 cm^3
• Polarizability: 8.251453 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Solid
• Melting Point: 250°C dec.

DETAILS

Toronto Research Chemicals - A609632

A stable isotope analogue of the catabolism of the anti-cancer drug 5-Flurouracil.

REFERENCES

• Gani, D., et al.: J. Chem. Soc. Perkin Trans., 1363 (1985)