sodium (6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase编号: 130742
• 分子式: C16H15N4NaO8S
• 平均质量: 446.36707
• 单一同位素质量: 446.05082874
• SMILES: CO/N=C(/c1ccco1)\C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-].[Na+]
• Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N)/c1ccco1.[Na+]
• InChI: InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1
• InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M

名称和登记号

名称

• IUPAC标准名: sodium (6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC传统名: sodium (6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 别名: 头孢呋辛 钠盐; (6R,7R)-3-[[(Aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt; Anaptivan; Biociclin; Biofurex; Cefurin; Duxima; Novocef; Zinacef; Cefuroxime Sodium Salt; Cefuroxime sodium salt

登记号

• CAS号: 56238-63-2
• EC号: 260-073-1
• MDL号: MFCD09878727
• PubChem SID: 162225020; 24892692
• PubChem CID: 23670318

理论计算性质

• Acid pKa: 3.14945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2276237
• LogD (pH = 7.4): -4.356998
• Log P: -0.9029735
• 摩尔折射率: 108.0029 cm^3
• 极化性: 37.184486 Å^3
• 极化表面积: 176.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid
• 熔点: >190°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 42/43
• 安全公开号: 22-36/37-45
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317-H334
• GHS警示性声明: P280
• 保存温度: 2-8°C

产品相关信息

• 级别: VETRANAL™, analytical standard

详细说明

Sigma Aldrich - C4417

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - C248050

Antibacterial.

参考文献

• O’Callaghan, C.H., et al.: Antimicrob. Agents Chemother., 9, 511 (1976)
• Norrby, R., et al.: J. Antimicrob. Chemother., 3, 355 (1976)
• Brogden, R.N., et al.: Drugs, 17, 233 (1976)
• Wozniak, J.R., et al.: Anal. Profiles Drug Subs., 20, 209 (1976)