1-{[(5-nitrofuran-2-yl)methylidene]amino}(2,4,5-13C3)imidazolidine-2,4-dione

• ChemBase编号: 157475
• 分子式: C8H6N4O5
• 平均质量: 241.13500451
• 单一同位素质量: 241.04388383
• SMILES: c1cc(oc1/C=N/N1[13CH2][13C](=O)N[13C]1=O)[N+](=O)[O-]
• Canonical SMILES: O=[13C]1N[13C](=O)N([13CH2]1)/N=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/i4+1,6+1,8+1
• InChIKey: NXFQHRVNIOXGAQ-ZIBLLEECSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(5-nitrofuran-2-yl)methylidene]amino}(2,4,5-^1^3C₃)imidazolidine-2,4-dione; 1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione
• IUPAC传统名: 1-{[(5-nitrofuran-2-yl)methylidene]amino}(2,4,5-^1^3C₃)imidazolidine-2,4-dione; 1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione
• 别名: N-(5-硝基-2-呋喃亚甲基)-1-氨基海因-13C3; 呋喃坦啶-13C3; 呋喃妥因-13C3; N-(5-Nitro-2-furfurylidene)-1-aminohydantoin-13C3; Furadoxyl-13C3; Nitrofurantoin-13C3; 1-[[(5-Nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione-13C3; 1-(5-Nitro-2-furfurylideneamino)hydantoin-13C3; 5-Nitrofurantoin-13C3; Berkfurin-13C3; Chemiofuran-13C3; Cyantin-13C3; Cystit-13C3; Furadantoin-13C3; Furadoin-13C3; Furadoine-13C3; Nifurantin-13C3; Nitoin-13C3; Nitrofurantoin-13C3; Novofuran-13C3; Nitrofurantoin-13C3

登记号

• CAS号: 1217226-46-4
• MDL号: MFCD16652575
• PubChem SID: 162251612
• PubChem CID: 46782485

理论计算性质

• Acid pKa: 9.233154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22152936
• LogD (pH = 7.4): -0.22770812
• Log P: -0.22144999
• 摩尔折射率: 53.1141 cm^3
• 极化性: 19.238554 Å^3
• 极化表面积: 120.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 262-264 °C (dec.)
• 质量偏移: M+3

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-42/43
• 安全公开号: 22-36/37-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H317-H334
• GHS警示性声明: P261-P280-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C3C5H6N4O5

详细说明

Sigma Aldrich - 32513

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N493852

A nitrofuran labelled antibiotic with low resistance potential that is rapidly metabolized by mammals. Active against both Gram-positive and Gram-negative bacteria. Nitrofurantoin is also a prooxidant that is cytotoxic due to the generation of intracellul

参考文献

• Cadwallader, D.E., et al.: Anal. Profiles Drug Subs., 5, 345 (1976)
• Rogers, R.G., et al.: Am. J. Obstr. Gynecol., 191, 182 (1976)