(2R,3S)-2,3-dihydroxybutanedioic acid hydrate

• ChemBase ID: 152645
• Molecular Formular: C4H8O7
• Molecular Mass: 168.10212
• Monoisotopic Mass: 168.0270026
• SMILES: [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O.O
• Canonical SMILES: O[C@H]([C@@H](C(=O)O)O)C(=O)O.O
• InChI: InChI=1S/C4H6O6.H2O/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);1H2/t1-,2+
• InChIKey: UUDLQDCYDSATCH-NUGIMEKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-dihydroxybutanedioic acid hydrate
• IUPAC Traditional name: (-)-tartaric acid hydrate
• Synonyms: Mesotartaric acid; meso-Tartaric acid monohydrate; 中酒石酸; 内消旋酒石酸 一水合物

Database IDs

• CAS Number: 5990-63-6
• EC Number: 205-696-1
• MDL Number: MFCD00150742
• Beilstein Number: 1725146
• PubChem SID: 24890136; 24900121; 162246789
• PubChem CID: 16218804

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 26.2134 cm^3
• Polarizability: 10.871467 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166 °C (anhydrous)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Impurities: ~10% water
• Empirical Formula (Hill Notation): C4H6O6 · H2O

DETAILS

Sigma Aldrich - T3259

Application
Reactant invovled in stereoisomeric discrimination in DNA compaction1

Sigma Aldrich - 95350

Packaging
25 g in poly bottle
5 g in glass bottle
Application
Reactant invovled in stereoisomeric discrimination in DNA compaction1