(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol

• ChemBase编号: 149656
• 分子式: C14H31NO5
• 平均质量: 293.39964
• 单一同位素质量: 293.2202231
• SMILES: CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
• InChIKey: ZRRNJJURLBXWLL-REWJHTLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
• IUPAC传统名: (2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
• 别名: 葡辛胺; 1-Deoxy-1-(octylamino)-D-glucitol; 1-(Octylamino)-1-deoxy-D-glucitol; N-Octylglucamine; 1-Deoxy-1-(octylamino)-D-glucitol; (2R,3R,4R,5S)-6-(OctylaMino)hexane-1,2,3,4,5-pentaol

登记号

• CAS号: 23323-37-7
• EC号: 245-582-9
• MDL号: MFCD00134352
• PubChem SID: 24863092; 162243819
• PubChem CID: 90064

理论计算性质

• Acid pKa: 12.649907
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -3.4550745
• LogD (pH = 7.4): -2.2676234
• Log P: -0.30214658
• 摩尔折射率: 77.1133 cm^3
• 极化性: 31.178673 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 121-124 °C(lit.)
• 比旋光度: [α]20/D -15°, c = 1 in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C14H31NO5

详细说明

Sigma Aldrich - 371114

包装
1 g in glass bottle

Toronto Research Chemicals - D245500

1-Deoxy-1-(octylamino)-D-glucitol is used in the preparation of Dexketoprofen Trometamol.