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

• ChemBase ID: 102556
• Molecular Formular: C3H5LiO3
• Molecular Mass: 96.011
• Monoisotopic Mass: 96.03987357
• SMILES: [Li+].C[C@H](O)C(=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-;/m0./s1
• InChIKey: GKQWYZBANWAFMQ-DKWTVANSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (2S)-2-hydroxypropanoate
• IUPAC Traditional name: lithium(1+) ion L-lactate; LithoTab L-lactate
• Synonyms: Lithium L-lactate; Sarcolactic acid lithium salt; (S)-2-Hydroxypropionic acid lithium salt; L-(+)-LACTIC ACID LITHIUM SALT; L-Lactic acid lithium salt; Lithium L-lactate; LITHIUM-L-LACTATE; (S)-2-Hydroxypropionic acid 锂盐; L-Lactic acid 锂盐

Database IDs

• CAS Number: 27848-80-2; 867-55-0
• EC Number: 248-692-5
• MDL Number: MFCD00065512
• Beilstein Number: 6127244
• PubChem SID: 24882239; 24896305; 162088143
• PubChem CID: 23687877

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

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: OJ6311000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:26-36
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96% (enzymatic); ≥99.0% (NT); 98-100%
• Grade: puriss.
• Empirical Formula (Hill Notation): C3H5LiO3

DETAILS

MP Biomedicals - 05225052

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102134

Lithium Salt
Crystalline
Purity: 98-100%

Sigma Aldrich - 62556

Other Notes
Preparation of lactate-2-sulphate1