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

• ChemBase ID: 99572
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: F[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)F
• InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
• InChIKey: ZCXUVYAZINUVJD-IVMDWMLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: (3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
• Synonyms: 2-Deoxy-2-fluoro-D-mannose; 2-Fluoro-2-deoxy-D-glucose,mixture of anomers; 2-脱氧-2-氟-D-葡萄糖，异头物混合物

Database IDs

• CAS Number: 86783-82-6
• MDL Number: MFCD00797602; MFCD00063263
• PubChem SID: 162085835
• PubChem CID: 2737302

CALCULATED PROPERTIES

• Acid pKa: 11.021989
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0414488
• LogD (pH = 7.4): -2.041551
• Log P: -2.0414474
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 14.345064 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-128°C

Safety Information

• Storage Warning: Irritant
• 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

• Empirical Formula (Hill Notation): C6H11FO5