[(2S,3R,4R)-4,5-bis(acetyloxy)-3-azidooxolan-2-yl]methyl 4-methylbenzoate

• ChemBase ID: 142533
• Molecular Formular: C17H19N3O7
• Molecular Mass: 377.34866
• Monoisotopic Mass: 377.12229996
• SMILES: Cc1ccc(cc1)C(=O)OC[C@@H]1[C@H]([C@H](C(O1)OC(=O)C)OC(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1[C@@H](COC(=O)c2ccc(cc2)C)OC([C@@H]1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H19N3O7/c1-9-4-6-12(7-5-9)16(23)24-8-13-14(19-20-18)15(25-10(2)21)17(27-13)26-11(3)22/h4-7,13-15,17H,8H2,1-3H3/t13-,14-,15-,17?/m1/s1
• InChIKey: LNDLSVCWKVEVIX-BOEXNKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R)-4,5-bis(acetyloxy)-3-azidooxolan-2-yl]methyl 4-methylbenzoate
• IUPAC Traditional name: [(2S,3R,4R)-4,5-bis(acetyloxy)-3-azidooxolan-2-yl]methyl 4-methylbenzoate
• Synonyms: 1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-(p-toluoyl)-D-ribofuranose; 1,2-二-O-乙酰基-3-叠氮基-3-脱氧-5-O-(对甲苯酰基)-D-呋喃核糖

Database IDs

• CAS Number: 120143-22-8
• MDL Number: MFCD16621724
• Beilstein Number: 7317070
• PubChem SID: 162236761
• PubChem CID: 71310755

CALCULATED PROPERTIES

• Acid pKa: 14.379157
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2950666
• LogD (pH = 7.4): 2.2950666
• Log P: 2.4091122
• Molar Refractivity: 89.4196 cm^3
• Polarizability: 35.207745 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +11.0±2.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Compostion: carbon, 53.0-55.2%; nitrogen, 10.5-11.7%
• Empirical Formula (Hill Notation): C17H19N3O7

DETAILS

Sigma Aldrich - 712825

Packaging
100 mg in glass bottle