(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

• ChemBase ID: 105541
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC)CO
• Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
• InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: methyl galactoside
• Synonyms: Methyl β-D-galactoside; Methyl-β-D-galactopyranoside; Methyl β-D-galactoside; METHYL-β-D-GALACTOPYRANOSIDE; 1-O-Methyl-β-D-galactopyranoside; β-Methylgalactose; NSC 33685; Methyl β-D-Galactopyranoside

Database IDs

• CAS Number: 1824-94-8
• EC Number: 217-361-7
• MDL Number: MFCD00064357
• Beilstein Number: 81569
• PubChem SID: 162092144; 24885027; 24896547
• PubChem CID: 94214

CALCULATED PROPERTIES

• Acid pKa: 12.211393
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2894127
• LogD (pH = 7.4): -2.2894194
• Log P: -2.2894127
• Molar Refractivity: 40.6746 cm^3
• Polarizability: 17.016506 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 165-168°C; 172-180 °C
• Optical Rotation: [α]20/D -16±1°, c = 1.5% in methanol

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C7H14O6

DETAILS

MP Biomedicals - 02191199

(Methyl β-D-galactoside)

Sigma Aldrich - M0285

包装
1 g in poly tube
5, 10 g in poly bottle