25947-11-9

• 常用中文名：2-(4-氧代-3,4-二氢酞嗪-1-基)乙酸
• 常用英文名：1-Phthalazineaceticacid, 3,4-dihydro-4-oxo-
• CAS号：25947-11-9
• 分子式：C₁₀H₈N₂O₃
• 分子量：204.18200
• 相关类别： 化学试剂 有机试剂 双环化合物
• 发布时间：2018-12-31 11:37:49
• 更新时间：2024-01-03 19:47:57
• 下载msds

名称

• 中文名: 2-(4-氧-3,4-二氢邻苯二甲秦)乙酸
• 英文名: 2-(4-oxo-3H-phthalazin-1-yl)acetic acid
• 中文别名: (4-氧代-3,4-二氢二氮杂萘-1-基)乙酸; 2-(4-羰基-3,4-二氢酞嗪-1-基)乙酸
• 英文别名: 1-Carboxymethyl-phthalazon-(4); 3,4-Dihydro-4-oxo-1-phthalazineacetic acid; 2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid; MFCD00085017; 4-carboxymethyl-1(2H)-phthalazinone; 3,4-dihydro-4-oxo-phthalazineacetic acid; 2-(3,4-DIHYDRO-2 H-QUINOLINE-1-CARBONYL)-CYCLOHEXANECARBOXYLIC ACID; (4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid; (4-oxo-3,4-dihydro-1-phthalazinyl)acetic acid; 1,2-Dihydro-1-oxophthalazin-4-ylacetic acid

物化性质

• 密度: 1.48g/cm3
• 熔点: 220 °C
• 分子式: C₁₀H₈N₂O₃
• 分子量: 204.18200
• 精确质量: 204.05300
• PSA: 83.05000
• LogP: 0.55020
• 折射率: 1.681
• 储存条件: 2-8°C，干燥，密封
• 分子结构:

  1、 摩尔折射率：52.19

  2、 摩尔体积（cm³/mol）：137.8

  3、 等张比容（90.2K）：387.3

  4、 表面张力（dyne/cm）：62.3

  5、 极化率（10-24cm3）：20.69

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.7

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积78.8

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:325

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1.熔点（760 mmHg,ºC）：220

MSDS

Name: 2-(4-Oxo-3 4-dihydrophthalazin-1-yl)acetic acid 95+% Material Safety Data Sheet Synonym: CAS: 25947-11-9 Section 1 - Chemical Product MSDS Name:2-(4-Oxo-3 4-dihydrophthalazin-1-yl)acetic acid 95+% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 25947-11-9 2-(4-Oxo-3,4-dihydrophthalazin-1-yl)ac 95+% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 25947-11-9: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. 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: off-white to tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 172 - 174 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C10H8N2O3 Molecular Weight: 204 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, acid chlorides. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 25947-11-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 25947-11-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 25947-11-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 25947-11-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2933990090

合成路线

25947-13-1 ~49% 25947-11-9

文献：Agrawal, Madhavi; Kharkar, Prashant; Moghe, Sonali; Mahajan, Tushar; Deka, Vaishali; Thakkar, Chandni; Nair, Amrutha; Mehta, Chirag; Bose, Julie; Kulkarni-Almeida, Asha; Bhedi, Dilip; Vishwakarma, Ram A. Bioorganic and Medicinal Chemistry Letters, 2013 , vol. 23, # 20 p. 5740 - 5743

4743-57-1 ~% 25947-11-9

文献：European Journal of Medicinal Chemistry, , vol. 45, # 11 p. 4983 - 4989

85-44-9 ~% 25947-11-9

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 23, # 4 p. 1004 - 1007

57691-07-3 ~% 25947-11-9

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 23, # 4 p. 1004 - 1007

上下游产品

上游产品  3
25947-13-1 4743-57-1 85-44-9
下游产品  1
25947-18-6

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%