(1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

• ChemBase编号: 142537
• 分子式: C12H19N3O5
• 平均质量: 285.29636
• 单一同位素质量: 285.13247072
• SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CN=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=NC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H19N3O5/c1-11(2)17-7-6(5-14-15-13)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
• InChIKey: KIBLVBPHQCVUFG-SOYHJAILSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane
• IUPAC传统名: (1S,2R,6R,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane
• 别名: 6-叠氮-6-脱氧-1,2:3,4-二-O-异亚丙基-α-D-吡喃半乳糖; 6-Azido-6-deoxy-1,2:3,4-di-O-isopropylidene-α-D-galactopyranose

登记号

• CAS号: 4711-00-6
• MDL号: MFCD02683313
• PubChem SID: 162236765
• PubChem CID: 11781095

理论计算性质

• Acid pKa: 19.530916
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1786088
• LogD (pH = 7.4): 1.1786088
• Log P: 1.2926544
• 摩尔折射率: 66.6299 cm^3
• 极化性: 26.564737 Å^3
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D -92.0±3.0°, c = 1 in ethyl acetate

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-68
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H341
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96% (HPLC)
• Empirical Formula (Hill Notation): C12H19N3O5

详细说明

Sigma Aldrich - 712736

包装
100 mg in glass bottle