4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 4417
• 分子式: C12H14N4O4S
• 平均质量: 310.32896
• 单一同位素质量: 310.07357595
• SMILES: S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N)cc1
• Canonical SMILES: COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: symbio; sulfadimethoxine
• 商标名: Albon; Di-Methox; Agribon
• 别名: 4-氨基-N-(2,6-二甲氧基-4-嘧啶)苯磺酰胺; 磺胺地索辛; 磺胺二甲氧嘧啶 溶液; Di-Methox; Albon; Sulphadimethoxine; 4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide; Sulphadimethoxine; Sulfadimethoxine; Sulfadimethoxine; 4-Amino-N-[2,6-dimethoxy-4-pyrimidinyl]benzenesulfonamide; Sulfadimethoxine solution; N1-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide; 2,4-Dimethoxy-6-sulfanilamido-1,3-diazine; NSC 683544; Neostreptal; Omnibon; Persulfen; Redifal

登记号

• CAS号: 122-11-2
• EC号: 204-523-7
• MDL号: MFCD00057345
• Beilstein号: 306856
• PubChem SID: 24899727; 160967849; 24870448; 24888502; 99443234; 24844983
• PubChem CID: 5323

理论计算性质

JChem

• Acid pKa: 6.9052706
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2458984
• LogD (pH = 7.4): 0.777843
• Log P: 1.2608334
• 摩尔折射率: 77.7543 cm^3
• 极化性: 29.69568 Å^3
• 极化表面积: 116.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.08
• LOG S: -3.05
• 溶解度: 2.78e-01 g/l

分子性质

理化性质

• 溶解度: 1 M NH4OH: soluble50 mg/mL, clear, faintly yellow; DMSO
• 外观: White Solid
• 熔点: 200-202°C

安全信息

• 保存条件: -20°C; 2-8°C; Refrigerator, Under Inert Atmosphere
• RTECS编号: WO9030000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335
• 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; Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.5% (TLC); ≥99.0% (TLC); 98%
• 浓度: 1 mg/mL in H2O
• 级别: VETRANAL™, analytical standard
• 成盐信息: Free Base
• 适用性: suitable for 1694 per US EPA
• Empirical Formula (Hill Notation): C12H14N4O4S

详细说明

MP Biomedicals - 02156706

Crystalline
Purity: 98%

DrugBank - DB06150

• Drug Groups: approved
• Description: Sulfadimethoxine (trade name Di-Methox, Albon) is a sulfonamide antibiotic. Sulfadimethoxine is used to treat many infections including treatment of respiratory, urinary tract, enteric, and soft tissue infections. It is most frequently used in veterinary medicine, although it is approved in some countries for use in humans. Sulfadimethoxine inhibits bacterial synthesis of folic acid (pteroylglutamic acid) from para-aminobenzoic acid.
• Indication: For use in the treatment of infections.
• Pharmacology: Sulfadimethoxine has been shown to be effective against streptococci, klebsiella, proteus, shigella, staphylococci, escherichia, and salmonella.
• External Links: Wikipedia

Selleck Chemicals - S1962

Research Area: Infection
Biological Activity:

Sigma Aldrich - S7007

Biochem/physiol Actions
通过抑制二氢叶酸合成酶阻断二氢叶酸合成的磺胺类抗生素。 作用方式：在原核生物中抑制叶酸合成。 抗菌谱：革兰氏阳性菌、革兰氏阴性菌、衣原体 抗性机理：二氢叶酸合成酶或叶酸合成替代路径的改变。

Sigma Aldrich - 46794

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - S699060

Antibacterial.

参考文献

• Seki, et al.: Arzneim.-Forsch., 15, 1441 (1965)
• Bohni, et al.: Chemotherapy, 14, 195 (1965)