sodium 3-hydroxypropanoate

• ChemBase ID: 171195
• Molecular Formular: C3H5NaO3
• Molecular Mass: 112.05977
• Monoisotopic Mass: 112.0136383
• SMILES: OCCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCO.[Na+]
• InChI: InChI=1S/C3H6O3.Na/c4-2-1-3(5)6;/h4H,1-2H2,(H,5,6);/q;+1/p-1
• InChIKey: AVXDKPABPXSLIZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxypropanoate
• IUPAC Traditional name: sodium β-lactate
• Synonyms: Hydracrylic Acid Sodium Salt; 3-Hydroxypropanoic Acid Monosodium Salt; Sodium β-Hydroxypropionate; 3-Hydroxypropanoic Acid Sodium Salt; 3-Hydroxypropionic Acid Sodium Salt

Database IDs

• CAS Number: 6487-38-3
• PubChem SID: 164227105
• PubChem CID: 23676770

CALCULATED PROPERTIES

• Acid pKa: 4.201253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1210806
• LogD (pH = 7.4): -3.8361845
• Log P: -0.803581
• Molar Refractivity: 29.8824 cm^3
• Polarizability: 7.4274864 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H952480

A beta hydroxy acid derived from plants and crops such as corn. It is used in the preparation of acrylates and biodegradable polymer polyester.

REFERENCES

• Jiang, X. et al.: Appl. Microbiol. Biotech., 82, 995 (2009)
• Wang, Y. et al.: Biomacromol., 3, 828 (2009)