lithium(1+) ion (2R)-2-hydroxypropanoate

• ChemBase ID: 132956
• Molecular Formular: C3H5LiO3
• Molecular Mass: 96.011
• Monoisotopic Mass: 96.03987357
• SMILES: [Li+].C[C@H](C(=O)[O-])O
• Canonical SMILES: [O-]C(=O)[C@H](O)C.[Li+]
• InChI: InChI=1S/C3H6O3.Li/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m1./s1
• InChIKey: GKQWYZBANWAFMQ-HSHFZTNMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (2R)-2-hydroxypropanoate
• IUPAC Traditional name: lithium(1+) ion propel
• Synonyms: (R)-2-Hydroxypropionic acid lithium salt; D-Lactic acid lithium salt; Lithium D-lactate; (R)-2-羟基丙酸 锂盐; D-乳酸 锂盐

Database IDs

• CAS Number: 27848-81-3
• EC Number: 248-693-0
• MDL Number: MFCD00013075
• Beilstein Number: 4823618
• PubChem SID: 24896268; 162227233; 24882237
• PubChem CID: 23666340

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 +14.5±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
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (NT); 95-100%
• Grade: puriss.
• Linear Formula: CH3CH(OH)CO2Li

DETAILS

Sigma Aldrich - L1000

Analysis Note
Assayed enzymatically using D(-)lactic dehydrogenase
包装
1 g in poly bottle
100, 500 mg in poly bottle

Sigma Aldrich - 62551

Other Notes
Stereoselective α-alkylation via dioxolanones1