(2S)-2-hydroxy(3,3,3-2H3)propanoic acid

• ChemBase ID: 134945
• Molecular Formular: C3H6O3
• Molecular Mass: 90.07794
• Monoisotopic Mass: 90.03169405
• SMILES: C[C@@H](C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H](O)C
• InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: JVTAAEKCZFNVCJ-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy(3,3,3-^2H₃)propanoic acid
• Synonyms: L-Lactic acid-3,3,3-d3 solution; L-乳酸-3,3,3-d3 溶液

Database IDs

• MDL Number: MFCD04113757
• PubChem SID: 162229220
• PubChem CID: 71308998

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 18.8398 cm^3
• Polarizability: 7.546188 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]25/D -8.5°, c = 1 in H2O
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Concentration: 85 % (w/w) in H2O
• Isotopic Purity: 98 atom % D
• Description: Packaged as gram of solution
• Mol. Weight: mol wt 93.10 by atom % calculation
• Linear Formula: CD3CH(OH)CO2H

DETAILS

Sigma Aldrich - 616567

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.