(2S,3S)-butane-1,2,3,4-tetrol

• ChemBase ID: 2971
• Molecular Formular: C4H10O4
• Molecular Mass: 122.1198
• Monoisotopic Mass: 122.0579088
• SMILES: OC[C@H](O)[C@@H](O)CO
• Canonical SMILES: OC[C@@H]([C@H](CO)O)O
• InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
• InChIKey: UNXHWFMMPAWVPI-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-butane-1,2,3,4-tetrol
• IUPAC Traditional name: L-threitol
• Synonyms: D-Treitol; (2S,3S)-1,2,3,4-Butanetetrol; L-Threitol; L-1,2,3,4-Butanetetrol; L-THREITOL; (2S,3S)-1,2,3,4-丁四醇; L-苏糖醇

Database IDs

• CAS Number: 2319-57-5
• MDL Number: MFCD00064294
• Beilstein Number: 1719754
• PubChem SID: 24858001; 24889189; 46506761; 160966418
• PubChem CID: 445969

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044993
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.469349
• LogD (pH = 7.4): -2.4693499
• Log P: -2.469349
• Molar Refractivity: 26.4786 cm^3
• Polarizability: 10.746415 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.03
• LOG S: 0.98
• Solubility (Water): 1.16e+03 g/l

PROPERTIES

Physical Property

• Melting Point: 87-90 °C; 87-90 °C(lit.)
• Optical Rotation: [α]20/D +14.5±0.7°, c = 2% in ethanol; [α]20/D +14°, c = 2 in ethanol

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; ≥98.0% (sum of enantiomers, TLC); 99%
• Linear Formula: HOCH2[CH(OH)]2CH2OH

DETAILS

MP Biomedicals - 02152137

Crystalline
Purity: ~98%

DrugBank - DB03278

• Drug Groups: experimental
• Description: A four-carbon sugar that is found in algae, fungi, and lichens. It is twice as sweet as sucrose and can be used as a coronary vasodilator. [PubChem]

Sigma Aldrich - 298875

Packaging
1 g in glass bottle