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

• ChemBase ID: 164174
• Molecular Formular: C6H11ClO5
• Molecular Mass: 198.60154
• Monoisotopic Mass: 198.02950113
• SMILES: [C@@H]1([C@@H](C(C(OC1CO)O)O)Cl)O
• Canonical SMILES: OCC1OC(O)C([C@H]([C@@H]1O)Cl)O
• InChI: InChI=1S/C6H11ClO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2?,3-,4+,5?,6?/m0/s1
• InChIKey: CRJLKIILIKSPDH-ZVGIEJTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
• IUPAC Traditional name: (4S,5R)-4-chloro-6-(hydroxymethyl)oxane-2,3,5-triol
• Synonyms: 3-Chloro-3-deoxy-D-glucopyranose

Database IDs

• CAS Number: 22933-89-7
• PubChem SID: 162258309
• PubChem CID: 71314709

CALCULATED PROPERTIES

• Acid pKa: 11.333349
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.577948
• LogD (pH = 7.4): -1.5779979
• Log P: -1.5779474
• Molar Refractivity: 38.9744 cm^3
• Polarizability: 16.385136 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water,
• Apperance: White Solid
• Melting Point: 140-144°C

Safety Information

• Storage Condition: -20°C Freezer