2-bromo(1-13C,2H4)propanoic acid

• ChemBase ID: 163035
• Molecular Formular: C3H5BrO2
• Molecular Mass: 153.96725484
• Monoisotopic Mass: 152.95064624
• SMILES: C([13C](=O)O)(Br)C
• Canonical SMILES: CC([13C](=O)O)Br
• InChI: InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/i3+1
• InChIKey: MONMFXREYOKQTI-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1-^1^3C,^2H₄)propanoic acid
• IUPAC Traditional name: 2-bromo(1-^1^3C,^2H₄)propanoic acid
• Synonyms: (2S)-2-Bromopropanoic Acid-13C,d4; (S)-α-Bromopropionic Acid-13C,d4; (-)-α-Bromopropanoic Acid-13C,d4; L-α-Bromopropionic Acid-13C,d4; L-2-Bromopropionic Acid-13C,d4; (S)-(-)-2-Bromopropionic Acid-13C,d4; (S)-2-Bromopropanoic Acid-13C,d4; (S)-2-Bromopropionic Acid-13C,d4; (S)-2-Bromopropionic Acid-13C,d4

Database IDs

• PubChem SID: 162257170
• PubChem CID: 71314277

CALCULATED PROPERTIES

• Acid pKa: 2.8647847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.515819
• LogD (pH = 7.4): -2.4203494
• Log P: 1.0682576
• Molar Refractivity: 24.8743 cm^3
• Polarizability: 9.897211 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686672

Labelled (S)-2-Bromopropionic Acid (B686670). (S)-2-Bromopropionic Acid is an intermediate in the synthesis of structural analogs of the antimitotic tripeptides hemiasterlins as antitumor agents.

REFERENCES

• Gamble, W., et al.: Bioorg. Med. Chem., 7, 1611 (1999)