基本信息
- 标准SMILES
Nc1nccs1- InChIKey
RAIPHJJURHTUIC-UHFFFAOYSA-N- 分子式
- C3H4N2S
- 平均分子量
- 100.14 g/mol
- 单同位素质量
- 100.00951931
名称与标识
- 首选名称
- 2-Aminothiazole
- IUPAC
- 1,3-thiazol-2-amine
- 中文名
- 2-氨基噻唑
- 英文名
- 2-Aminothiazole
- 分子式
- C3H4N2S
- 分子量
- 100.14
名称与别名
展开更多名称
数据库标识
- CAS
96-50-4- PubChem CID
- 2155
- DTXSID
DTXSID5024508- ChEMBL
CHEMBL344760- ChEBI
CHEBI:40782- UNII
- 5K8WKN668K
- EC Number
- 202-511-6
- Nikkaji
- J3.972A
性质
结构计算性质
- XLogP
- 0.4
- 极性表面积
- 67.2 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 6
- 形式电荷
- 0
- 复杂度
- 48
实验与物化性质
Collision Cross Section
117.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
141.48 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];114.58 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学性质
- 熔点
- 91 · 91-93 °C (lit.)
- 沸点
- 117 °C · 117 °C (15.002 mmHg)
- 堆积密度
- 600 kg/m3 · 600kg/m3
- 密度
- 1.241 · 1.241 (estimate)
- 蒸气压
- 1 hPa · <1 hPa (20 °C)
- 折射率
- 1.53 · 1.5300 (estimate)
- 闪点
- 117 °C/15mm · 117°C/15mm
- 储存条件
- 30 °C · Store below +30°C.
- 溶解度
- 1 M · 1 M HCl: soluble50mg/mL, clear (dark yellow-brown)
- 酸度系数(pKa)
- 5.36 · 5.36(at 20℃)
- 形态
- Crystalline Powder, Grains, Lumps or Flakes
- 颜色
- Brown
- PH值
- 9.6 · 9.6 (100g/l, H2O, 20℃)
- 水溶解性
- 100 g/L · 100 g/L (20 ºC)
- Merck
- 14 · 14,479
- BRN
- 105738 · 105738
- InChI
- 1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
- InChIKey
- RAIPHJJURHTUIC-UHFFFAOYSA-N
- SMILES
- [s]1[c]([nH]cc1)=N
- LogP
- 0.38 · 0.380
- CAS 数据库
- 96 · 96-50-4(CAS DataBase Reference)
- NIST化学物质信息
- 2 · 2-Aminothiazole(96-50-4)
- EPA化学物质信息
- 2 · 2-Aminothiazole (96-50-4)
化学性质
白色或浅黄色结晶。熔点93℃,沸点140℃(1.47kPa)。溶于热水,稀盐酸和20%硫酸中,微溶于冷水、乙醇和乙醚。
安全与法规
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H319 (82.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (31%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 87 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危害信息
Regulatory Information
Chemical: 2-Thiazolamine
Status: Active Update: 11-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21653
2-Aminothiazole: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include nausea, headache and weakness. It may also cause irritation.;ACUTE/CHRONIC HAZARDS: This compound may be harmful by ingestion, inhalation or skin absorption. It may cause irritation. When heated to decomposition, it may emit toxic fumes of carbon monoxide, carbon dioxide, NOx and SOx. (NTP, 1992)
安全与防护
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this chemical under refrigerated temperatures and away from mineral acids and bases. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
法规信息
Regulatory Information
Chemical: 2-Thiazolamine
Status: Active Update: 11-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21653
2-Aminothiazole: Does not have an individual approval but may be used under an appropriate group standard
安全数据
- F
- 8-9
- wgk
- 3
- tsca
- TSCA listed
- 毒性
- LD50 orally in Rabbit: 480 mg/kg
- RTECS号
- XJ2100000
- hazard_note
- Irritant
- 存储类别
- 11 - Combustible Solids
- 安全说明
- 26-36/37-39-36
- 海关编码
- 29341000
- 自燃温度
- 600 °C
- 危险品标志
- Xn,Xi
- 危险性类别
- Acute Tox. 4 Oral
- 危险类别码
- 22-36-36/37-20/21/22
毒性防护
急性毒性口服-大鼠 LD50: 480 毫克/公斤; 腹腔-小鼠 LD50: 200 毫克/公斤
包装储运
爆炸物危险特性其硝酸混合物; 或其硝酸-硫酸混合物加热爆炸
可燃性危险特性可燃;高温产生有毒氮氧化物和硫氧化物烟雾
储运特性库房通风低温干燥; 与硝酸, 硫酸分开存放
灭火剂干粉、泡沫、砂土、二氧化碳, 雾状水
化学与工业
用途与制造
应用领域
应用2‑氨基噻唑是一种重要的精细化学品,广泛应用于各个领域,例如较为传统的应用是作为药物中间体合成具有药物或生理活性的抗癌药物;作为一种添加剂应用在PCB棕化液当中;作为偶合组分应用于偶氮染料中。
用途作医药中间体。用于有机合成。
用途2-氨基噻唑主要用于合成硝基磺胺噻唑(Nitrosulfathiazole)、磺胺噻唑(Sulfathiazole)、琥磺噻唑(Sulfasuxidinum)、马来酰磺胺噻唑(Carbothiazol)、酞磺胺噻唑(Phthalylsulfathiazole)、克泻磺(Oxyquinolinephthalysulfathiazole)、柳氮磺噻唑(Salazosulfathiazole
用途用于在超声辐射介导下与2-氯苯甲酸进行温和的Ulmann偶联反应
用途用作医药、染料中间体
制备方法
生产方法由硫脲与氯乙醛(或乙醇和氯气,或α,β二氯乙基乙醚)经环合而得。在反应器中加入热水、硫脲和α,β-二氯乙基乙醚。在搅拌下回流2h。冷却,经滴液漏斗加入氢氧化钠溶液,使溶液呈碱性,析出2-氨基噻唑晶体。然后加入乙醚使之溶解。分出醚层,用水洗涤后,以无水硫酸钠干燥,蒸出乙醚得粗品。用乙醇重结晶,得黄色晶体。产率为80%,熔点90℃。
上下游产品信息
上游原料
下游产品
试剂价格
- HY-12396R · 10 mg
- 2-氨基噻唑Aminothiazole (Standard) — 300元
- HY-12396R · 50 mg
- 2-氨基噻唑Aminothiazole (Standard) — 530元
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