(4S)-4-[(1R)-2-azido-1-(benzyloxy)ethyl]-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 152938
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: CC1(OC[C@H](O1)[C@@H](CN=[N+]=[N-])OCc1ccccc1)C
• Canonical SMILES: CC1(C)OC[C@H](O1)[C@@H](CN=[N+]=[N-])OCc1ccccc1
• InChI: InChI=1S/C14H19N3O3/c1-14(2)19-10-13(20-14)12(8-16-17-15)18-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: YWANFIYHLHBBCF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(1R)-2-azido-1-(benzyloxy)ethyl]-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: (4S)-4-[(1R)-2-azido-1-(benzyloxy)ethyl]-2,2-dimethyl-1,3-dioxolane
• Synonyms: (4S)-4-[(1R)-2-Azido-1-(benzyloxy)ethyl]-2,2-dimethyl-1,3-dioxolane; (4S)-4-[(1R)-2-叠氮-1-(苄氧基)乙基]-2,2-二甲基-1,3-二氧戊环

Database IDs

• CAS Number: 1228077-93-7
• MDL Number: MFCD06798056
• PubChem SID: 24880672; 162247080
• PubChem CID: 16217272

CALCULATED PROPERTIES

• Acid pKa: 19.639723
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3069742
• LogD (pH = 7.4): 2.3069742
• Log P: 2.4210198
• Molar Refractivity: 74.3419 cm^3
• Polarizability: 28.688564 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103 °C; 217.4 °F
• Density: 1.116 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5090(lit.)
• Optical Rotation: [α]20/D +13°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• 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

• Empirical Formula (Hill Notation): C14H19N3O3

DETAILS

Sigma Aldrich - 573213

Packaging
1 g in glass bottle