sodium (2R)-2-hydroxypropanoate

• ChemBase ID: 107865
• Molecular Formular: C3H5NaO3
• Molecular Mass: 112.05977
• Monoisotopic Mass: 112.0136383
• SMILES: [Na+].C[C@@H](O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@H](O)C.[Na+]
• InChI: InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m1./s1
• InChIKey: NGSFWBMYFKHRBD-HSHFZTNMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-2-hydroxypropanoate
• IUPAC Traditional name: sodium propel
• Synonyms: D-LACTIC ACID, Na SALT, 40% SOLN; (R)-2-Hydroxypropionic acid sodium salt; D-Lactic acid sodium salt; Sodium D-lactate; (R)-2-羟基丙酸 钠盐; D-乳酸 钠盐; D-乳酸钠

Database IDs

• CAS Number: 920-49-0; 16891-53-5
• MDL Number: MFCD00066577
• Beilstein Number: 5454721
• PubChem SID: 24886255; 162093723
• PubChem CID: 23666457

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 29.6769 cm^3
• Polarizability: 7.4274864 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +12.5±0.5°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT)
• Optical Purity: enantiomeric ratio: ≥99:1 (enzymatic)
• Empirical Formula (Hill Notation): C3H5NaO3

DETAILS

MP Biomedicals - 05205268

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 71716

Packaging
1, 5 g in glass bottle