saccharin sodium salt | 128-44-9

• 物质功能分类: 原料药 - 诊断用药 - 器官功能检查剂
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: saccharin sodium salt
• 英文别名: sodium saccharin；sodium saccharinate；saccharin sodium；sodium saccharine；sodium salt of saccharin；sodium benzo[d]isothiazol-3-olate 1,1-dioxide；o-sulfobenzimide sodium salt；saccharine sodium salt；saccharine sodium；sodium;1,1-dioxo-1,2-benzothiazol-3-olate
• CAS: 128-44-9
• 化学式: C₇H₄NNaO₃S
• 分子量: 205.169
• InChiKey: WINXNKPZLFISPD-UHFFFAOYSA-M

物化性质

• 熔点：
  >300°C
• 密度：
  1.69[at 20℃]
• 溶解度：
  H2O:1Mat20°C,clear,colorless;微溶于乙醇。
• LogP：
  -2.84-0.11 at 25℃
• 物理描述：
  Saccharin, sodium salt appears as odorless white crystals or crystalline powder. Aqueous solution is neutral or alkaline to litmus, but not alkaline to phenolphthalein. Effloresces in dry air. Intensely sweet taste. (NTP, 1992)
• 稳定性/保质期：
  稳定存在，但不兼容强氧化剂。

计算性质

• 辛醇/水分配系数(LogP)：
  -2.09
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  60.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• WGK Germany：
  2
• 海关编码：
  2925110000
• RTECS号：
  DE4550000
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险品运输编号：
  2811
• 危险性描述：
  H302,H312,H315,H319,H332,H335,H350
• 储存条件：
  | 0-6°C |

SDS

Name:	Saccharin Sodium Material Safety Data Sheet
Synonym:	Sodium saccharin; 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt; Saccharin, sodium salt; Saccharin soluble
CAS:	128-44-9

Section 1 - Chemical Product MSDS Name:Saccharin Sodium Material Safety Data Sheet
Synonym:Sodium saccharin; 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt; Saccharin, sodium salt; Saccharin soluble

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
128-44-9	Sodium saccharin	100	204-886-1

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
Low hazard for usual industrial handling.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Inhalation of dust may cause respiratory tract irritation.
Chronic:
Several studies in rats & mice have linked sodium saccharin to bladder tumors, but the mechanism believed to induce cancer in those animals does not appear to occur in humans. Rats & mice have a different urinary pH than do humans.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Get medical aid if irritation or symptoms occur.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Good general ventilation should be sufficient to control airborne levels.
Exposure Limits CAS# 128-44-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Freely Soluble.
Specific Gravity/Density: Not available.
Molecular Formula: C7H4O3NSNa
Molecular Weight: 205.17

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, toxic fumes of sodium oxide.
Hazardous Polymerization: Has not been reported.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 128-44-9: DE4550000 LD50/LC50:
CAS# 128-44-9: Oral, mouse: LD50 = 17500 mg/kg; Oral, rat: LD50 = 14200 mg/kg.
Carcinogenicity:
Sodium saccharin - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

---

Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
The product is chemically identical to the natural amino acid L-Serine and can therefore can be degraded microbiologically.

---

Section 13 - DISPOSAL CONSIDERATIONS
Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 128-44-9: 0
Canada
CAS# 128-44-9 is listed on Canada's DSL List.
CAS# 128-44-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 128-44-9 is listed on the TSCA inventory.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

理化性质

糖精钠又名糖精，学名邻磺酰苯酰亚胺钠盐。为白色棱状结晶，分子量205.17，熔点在226～231℃之间。无臭或微有香气，味极甜带苦，在空气中缓慢风化，失去约一半结晶水而成为白色粉末。稀水溶液的甜味相当于食糖的300～500倍，甜味阈值约为0.00048%。易溶于水，微溶于乙醇。其在水溶液中的热稳定性优于糖精，在100 ℃加热2h无变化。水溶液长时间放置，甜味慢慢降低。主要用作食用甜味剂。在人体内不分解，随尿排出，无营养价值。由邻苯二甲酸酐或甲苯为原料制取。

鉴别试验

1、2、3条与“糖精铵(02302)”中鉴别试验法1、2、3条相同。 易溶于水（1g/1.5mL），略溶于乙醇（1g/50mL）。按OT-42方法测定。2g试样的灼烧残渣，其钠盐试验阳性（IT-28）。

含量分析

精确称取预经干燥的试样0.3g，溶于20ml冰醋酸中。加结晶紫试液(TS-74)2滴作为指示剂，用0.1mol/L高氯酸滴定，当溶液的呈色由紫经蓝变青时作为滴定终点。同时进行空白对照试验，尽量排除不必要的误差。每mL0.1mol/L高氯酸相当于糖精(C7H4NNaO3S)20.52mg。

毒性

LD50 oral in rat: 14200mg/kg

使用限量

• GB 2760—2002(g/kg)：饮料、酱菜类、复合调味料、蜜饯、配制酒、雪糕、冰淇淋、冰棍、糕点、饼干、面包，0.15；瓜子，1.2；干果、果仁、五香豆、炒豆类，1.0；话李、话杏、甘草橄榄、甘草金柑、芒果干、无花果干、话梅、陈皮、杨梅干，5.0。
• FEMA(mg/kg)：软饮料72；冷饮150；糖果2100～2600；焙烤食品12。
• FDA，§180．37(2000)：饮料、果汁、固体饮料，12mg/28.41mL液体，甜度相当于一汤匙的量为20mg；每一份规定大小的加工食品为30mg。
• USDA，9CFR，§318．7(2000)：扎肉(培根)0.01%。

食品添加剂最大允许使用量及最大允许残留量标准

添加剂中文名称	允许使用该种添加剂的食品中文名称	添加剂功能	最大允许使用量（g/kg）
糖精钠	新型豆制品（大豆蛋白膨化食品、大豆素肉等）	甜味剂	1.0

用途

无营养甜味剂，用作食品甘味剂及诊断用药。

生产方法

由甲苯与氯磺酸进行氯磺化作用，得油状的邻甲苯磺酰氯和副产品结晶状对甲苯磺酰氯，分离后与氨作用并氧化后得糖精，再经氢氧化钠碱化而成。余见“02331”。

反应信息

• 作为反应物：
  描述：

  saccharin sodium salt 在 sodium ethanolate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.08h， 生成 3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ⁶,2-benzothiazin-4-one
  参考文献：
  名称：

  新型三唑标记吡唑融合萘5-噻嗪-5,5-二氧化物衍生物的合成，抑菌和抗氧化活性的研究

  摘要：

  一系列新型的三唑标记的吡唑稠合萘-5-噻嗪-5,5-二氧化物衍生物 和 从糖精钠盐开始合成 。根据光谱数据确定每种中间体和产物的结构。所有合成的化合物 和 对各种细菌和真菌菌株进行了筛选，但发现在浓度高达150 µg / mL时无活性。进一步筛选抗氧化剂性能得到了有希望的化合物。

  DOI：

  10.1002/jhet.2013
• 作为产物：
  描述：

  糖精 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以98%的产率得到saccharin sodium salt
  参考文献：
  名称：

  新型sirtuin 2抑制剂的支架替代方法。

  摘要：

  Sirtuins（SIRT1-SIRT7）是一个进化保守的NAD +依赖性蛋白去酰基化家族，可调节蛋白ε-N-赖氨酸残基的酰化状态，从而控制关键的生物学过程。大量研究发现，SIRTs的异常酶促活性与各种疾病（例如糖尿病，癌症和神经退行性疾病）相关。以前，我们已经表明，取代的2-烷基-苯并吡喃-4-酮/苯并二氢吡喃酮衍生物可以作为SIRT2的选择性抑制剂，在两种人类癌细胞系中具有抗增殖作用。在这项研究中，我们已经探索了用不同的较少亲脂性双环支架替代chroman-4-one / chromone核心结构的生物立体替代，以克服由于获得良好抑制效果所需的高度亲脂性取代模式而导致的理化性质差的问题。合成了基于喹啉4（1H）-一支架，双环仲磺酰胺或糖精的各种新衍生物，并评估了其对SIRT的抑制作用。在评估的支架中，基于苯并噻二嗪-1,1-二氧化物的化合物显示出最高的SIRT2抑制活性。分子建模研究提

  DOI：

  10.1016/j.bmc.2019.115231
• 作为试剂：
  描述：

  1-丙烯基苯 、 N-氟代双苯磺酰胺 在 三甲基氯硅烷 、 新铜试剂 、 saccharin sodium salt 、 copper(l) chloride 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 16.0h， 以85%的产率得到N-(1-chloro-1-phenylpropan-2-yl)-N-(phenylsulfonyl)benzenesulfonamide
  参考文献：
  名称：

  铜催化的烯烃分子间氨基氯化

  摘要：

  报道了分别使用N-氟-苯磺酰亚胺（NFSI）和TMSCI作为氮和氯源的烯烃的铜催化的自由基和区域选择性氨基氯化。

  DOI：

  10.1016/j.tetlet.2018.02.010

文献信息

• [EN] S-NITROSOMERCAPTO COMPOUNDS AND RELATED DERIVATIVES<br/>[FR] COMPOSÉS DE S-NITROSOMERCAPTO ET DÉRIVÉS APPARENTÉS
  申请人：GALLEON PHARMACEUTICALS INC

  公开号：WO2009151744A1

  公开（公告）日：2009-12-17

  The present invention is directed to mercapto-based and S- nitrosomercapto-based SNO compounds and their derivatives, and their use in treating a lack of normal breathing control, including the treatment of apnea and hypoventilation associated with sleep, obesity, certain medicines and other medical conditions.

  本发明涉及基于巯基和S-亚硝基巯基的SNO化合物及其衍生物，以及它们在治疗正常呼吸控制缺失方面的用途，包括治疗与睡眠、肥胖、某些药物和其他医疗状况相关的呼吸暂停和低通气。
• [EN] INHIBITORS OF BRUTON'S TYROSINE KINASE<br/>[FR] INHIBITEURS DE TYROSINE KINASE DE BRUTON
  申请人：BIOCAD JOINT STOCK CO

  公开号：WO2018092047A1

  公开（公告）日：2018-05-24

  The present invention relates to a new compound of formula I: or pharmaceutically acceptable salt, solvate or stereoisomer thereof, wherein: V1 is C or N, V2 is C(R2) or N, whereby if V1 is C then V2 is N, if V1 is C then V2 is C(R2), or if V1 is N then V2 is C(R2); each n, k is independently 0, 1; each R2, R11 is independently H, D, Hal, CN, NR'R", C(O)NR'R", C1-C6 alkoxy; R3 is H, D, hydroxy, C(O)C1-C6 alkyl, C(O)C2-C6 alkenyl, C(O)C2-C6 alkynyl, C1-C6 alkyl; R4 is H, Hal, CN, CONR'R", hydroxy, C1-C6 alkyl, C1-C6 alkoxy; L is CH2, NH, O or chemical bond; R1 is selected from the group of the fragments, comprising: Fragment 1, Fragment 2, Fragment 3 each A1, A2, A3, A4 is independently CH, N, CHal; each A5, A6, A7, A8, A9 is independently C, CH or N; R5 is H, CN, Hal, CONR'R", C1-C6 alkyl, non-substituted or substituted by one or more halogens; each R' and R" is independently selected from the group, comprising H, C1-C6 alkyl, C1-C6 cycloalkyl, aryl; R6 is selected from the group: [formula II] each R7, R8, R9, R10 is independently vinyl, methylacetylenyl; Hal is CI, Br, I, F, which have properties of inhibitor of Bruton's tyrosine kinase (Btk), to pharmaceutical compositions containing such compounds, and their use as pharmaceuticals for treatment of diseases and disorder.

  本发明涉及一种新的化合物，其化学式为I：或其药学上可接受的盐、溶剂化合物或立体异构体，其中：V1为C或N，V2为C(R2)或N，如果V1为C，则V2为N，如果V1为C，则V2为C(R2)，或者如果V1为N，则V2为C(R2)；每个n，k独立地为0或1；每个R2，R11独立地为H，D，Hal，CN，NR'R"，C(O)NR'R"，C1-C6烷氧基；R3为H，D，羟基，C(O)C1-C6烷基，C(O)C2-C6烯基，C(O)C2-C6炔基，C1-C6烷基；R4为H，Hal，CN，CONR'R"，羟基，C1-C6烷基，C1-C6烷氧基；L为CH2，NH，O或化学键；R1从包括的片段组中选择：片段1，片段2，片段3，每个A1，A2，A3，A4独立地为CH，N，CHal；每个A5，A6，A7，A8，A9独立地为C，CH或N；R5为H，CN，Hal，CONR'R"，C1-C6烷基，未取代或被一个或多个卤素取代；每个R'和R"独立地从包括H，C1-C6烷基，C1-C6环烷基，芳基的组中选择；R6从组中选择：[化学式II]每个R7，R8，R9，R10独立地为乙烯基，甲基乙炔基；Hal为CI，Br，I，F，具有布鲁顿酪氨酸激酶（Btk）抑制剂的性质，以及含有这种化合物的药物组合物，以及它们作为治疗疾病和紊乱的药物的用途。
• PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLES AND THEIR USE IN CANCER THERAPY
  申请人：Rewcastle Gordon William

  公开号：US20110009405A1

  公开（公告）日：2011-01-13

  Provided herein are pyrimidinyl and 1,3,5-triazinyl benzimidazoles of Formula I, and their pharmaceutical compositions, preparation, and use as agents or drugs for cancer therapy, either alone or in combination with radiation and/or other anticancer drugs.

  本文提供了式I的嘧啶基和1,3,5-三嗪基苯并咪唑化合物，以及它们的药物组合物、制备方法，以及作为抗癌治疗药物或药剂的用途，可以单独使用，也可以与放疗和/或其他抗癌药物联合使用。
• Synthesis of novel 1,2-benzothiazine 1,1-dioxide-3-ethanone oxime N-aryl acetamide ether derivatives as potent anti-inflammatory agents and inhibitors of monocyte-to-macrophage transformation
  作者：Malla Reddy Gannarapu、Sathish Babu Vasamsetti、Nagender Punna、Naresh Kumar Royya、Shanthan Rao Pamulaparthy、Jagadeesh Babu Nanubolu、Srigiridhar Kotamraju、Narsaiah Banda

  DOI：10.1016/j.ejmech.2013.12.053

  日期：2014.3

  A series of novel 1,2-benzothiazine 1,1-dioxide-3-ethanone oxime N-aryl acetamide ether derivatives 7a–h and 9a–h were synthesized starting from sodium salt of saccharin 1 in series of steps. Final compounds 7a–h and 9a–h were evaluated for the anti-inflammatory activity and their ability to inhibit monocyte-to-macrophage transformation. Compounds 7e, 9b, 9e and 9h showed impressive anti-inflammatory

  从糖精1的钠盐开始，按一系列步骤合成了一系列新颖的1,2-苯并噻嗪1,1-二氧化物-3-乙酮肟N-芳基乙酰胺醚衍生物7a – h和9a – h。评价了最终化合物7a – h和9a – h的抗炎活性及其抑制单核细胞向巨噬细胞转化的能力。化合物7e，9b，9e和9h在微摩尔浓度下显示出令人印象深刻的抗炎活性（TNF-α，IL-8和MCP-1），被发现比阳性对照（吡罗昔康）更好。化合物9e和化合物9h均显着抑制PMA诱导的MMP-9明胶酶活性。化合物9e和9h也极大地抑制了PMA诱导的单核细胞向巨噬细胞的转化，这是形成动脉粥样硬化的必要步骤。
• [EN] PHENOTHIAZINE DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS DE PHÉNOTHIAZINE ET LEURS UTILISATIONS
  申请人：CAMP4 THERAPEUTICS CORP

  公开号：WO2019195789A1

  公开（公告）日：2019-10-10

  The present invention provides phenothiazine compounds, processes for their preparation, pharmaceutical compositions comprising the compounds, and the use of the compounds or the compositions in the treatment of various diseases or conditions, for example ribosomal disorders and ribosomopathies, e.g. Diamond Blackfan anemia (DBA).

  本发明提供了吩噻嗪化合物，其制备方法，包含该化合物的药物组合物，以及在治疗各种疾病或症状中使用该化合物或组合物，例如核糖体紊乱和核糖体病，例如钻石-布莱克范贫血（DBA）。

表征谱图