(2R,3S,4R,5R)-2-chloro-3,4,5,6-tetrahydroxyhexanal

• ChemBase ID: 130708
• Molecular Formular: C6H11ClO5
• Molecular Mass: 198.60154
• Monoisotopic Mass: 198.02950113
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C=O)Cl)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)Cl)O)O)O
• InChI: InChI=1S/C6H11ClO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1
• InChIKey: RBEGMPAFDRYYIG-SLPGGIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2-chloro-3,4,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: (2R,3S,4R,5R)-2-chloro-3,4,5,6-tetrahydroxyhexanal
• Synonyms: 2-CIDG; 2-Chloro-2-deoxy-D-glucose; 2-氯-2-脱氧-D-葡萄糖

Database IDs

• CAS Number: 14685-79-1
• MDL Number: MFCD01317996
• PubChem SID: 162224986; 24277969
• PubChem CID: 151933

CALCULATED PROPERTIES

• Acid pKa: 8.744479
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2140157
• LogD (pH = 7.4): -2.2329674
• Log P: -2.2137687
• Molar Refractivity: 40.3966 cm^3
• Polarizability: 16.481804 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard

DETAILS

Sigma Aldrich - C203

Caution
吸湿。空气敏感。