(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal

• ChemBase ID: 102462
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
• Canonical SMILES: OC[C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1
• InChIKey: GZCGUPFRVQAUEE-VANKVMQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
• IUPAC Traditional name: L(-)-glucose
• Synonyms: L-GLUCOSE; L-(+)-GULCOSE; L-(-)-Glucose

Database IDs

• CAS Number: 921-60-8; 6027-89-0
• EC Number: 213-068-3; 227-897-3
• MDL Number: MFCD00148913
• Beilstein Number: 1724626
• PubChem SID: 162088665; 24895211
• PubChem CID: 10954115

CALCULATED PROPERTIES

• Acid pKa: 11.800943
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.5683608
• LogD (pH = 7.4): -3.5683777
• Log P: -3.5683606
• Molar Refractivity: 37.3456 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 131-133°C; 149-152 °C; 153-156 °C(lit.); 153-156°C
• Optical Rotation: [α]20/D -53±2°, 3 hr, c = 10% in H2O

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C)
• RTECS: LZ6610000
• 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: ≥99%; ≥99.0% (sum of enantiomers, HPLC)
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

MP Biomedicals - 02191217

Lyophilized

MP Biomedicals - 02101787

Crystalline

Sigma Aldrich - G5500

包装
1 g in poly tube
250 mg in poly bottle
5, 25 g in poly bottle
500 mg in poly tube