(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-azidooxan-3-yl acetate

• ChemBase ID: 141411
• Molecular Formular: C11H15N3O7
• Molecular Mass: 301.2527
• Monoisotopic Mass: 301.09099984
• SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C11H15N3O7/c1-5(15)19-8-4-18-11(13-14-12)10(21-7(3)17)9(8)20-6(2)16/h8-11H,4H2,1-3H3/t8-,9+,10-,11-/m1/s1
• InChIKey: LMAJKBXVWKPVDF-LMLFDSFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-azidooxan-3-yl acetate
• IUPAC Traditional name: (2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-azidooxan-3-yl acetate
• Synonyms: 2,3,4-Tri-O-acetyl-β-D-xylopyranosyl azide; 2,3,4-三-O-乙酰基-β-D-吡喃木糖基叠氮化物

Database IDs

• CAS Number: 53784-33-1
• MDL Number: MFCD00216970
• PubChem SID: 162235645
• PubChem CID: 2725017

CALCULATED PROPERTIES

• Acid pKa: 14.372129
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.27252927
• LogD (pH = 7.4): -0.2725293
• Log P: -0.15848361
• Molar Refractivity: 63.7079 cm^3
• Polarizability: 25.894894 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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% (HPLC)
• Empirical Formula (Hill Notation): C11H15N3O7

DETAILS

Sigma Aldrich - 670790

Packaging
1, 5 g in glass bottle