N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

• ChemBase编号: 133771
• 分子式: C14H18N2O8
• 平均质量: 342.30132
• 单一同位素质量: 342.10631555
• SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc1ccc(cc1)[N+](=O)[O-])CO)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: OMRLTNCLYHKQCK-RKQHYHRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
• 别名: 4-Nitrophenyl 2-acetamido-2-deoxy-β-D-galactopyranoside; p-Nitrophenyl N-acetyl-β-D-galactosaminide; 4-Nitrophenyl N-acetyl-β-D-galactosaminide; GalNAc1-β-PNP; p-Nitrophenyl β-D-N-Acetylgalactosaminide; p-Nitrophenyl-N-acetyl-β-D-galactosaminide; p-Nitrophenyl-β-N-acetylgalactosaminide; p-Nitrophenyl 2-Acetamido-2-deoxy-β-D-galactopyranoside

登记号

• CAS号: 14948-96-0
• EC号: 239-024-3
• MDL号: MFCD00067360
• Beilstein号: 96194
• PubChem SID: 162228048; 24897884
• PubChem CID: 84723

理论计算性质

• Acid pKa: 11.628232
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.94643915
• LogD (pH = 7.4): -0.9464615
• Log P: -0.9464386
• 摩尔折射率: 78.6093 cm^3
• 极化性: 30.910494 Å^3
• 极化表面积: 154.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble50 mg/mL, clear, yellow-green; Methanol; Water
• 外观: White Solid
• 熔点: 195-196°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%; ≥99.0% (TLC)
• 杂质: ≤0.05% free 4-nitrophenol; ≤5% water
• Empirical Formula (Hill Notation): C14H18N2O8