2-(1,2-Benzisoxazol-3-yl)acetic acid 1,2-苯并异唑-3-乙酸

CAS 4865-84-3 MFCD02180388

化学结构图

4865-84-3
SMILES: O=C(O)Cc1noc2ccccc12

化学属性

Mol. FormulaC9H7NO3
Mol. Weight177.16
Melting Point123 °C
Density1.422
Boiling Point377.3 °C at 760 mmHg

别名和识别编码

Chemical Name1,?2-?Benzisoxazol-?3-?ylacetic Acid
CAS Number4865-84-3
Alfabeta NameBENZISOXAZOLYLACETICACID 2123()----,
MDL NumberMFCD02180388
EC Number250-023-7
Beilstein Registry Number2384789
Chemical Name Translation1,2-苯并异唑-3-乙酸
Synonym 2-(1,2-Benzisoxazol-3-yl)acetic acid {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-(1,2-Benzisoxazol-3-yl)acetic a
Reaxys-RN516277
PubChem Substance ID301729
LabNetwork Molecule IDLN00010137
InChIInChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
Canonical SMILESO=C(O)CC1=NOC2=C1C=CC=C2
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分类

  • {KO} CarboxylicAcids

安全信息

Warnings IRRITANT
Signal word Warning
GHS Symbol
WGK Germany3
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P312
  • P301+P317
  • P302+P350
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P337+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H315 Causes skin irritation 会刺激皮肤
Storage condition -20°C, sealed storage, away from moisture {LY} -20°C, sealed storage, away from moisture Store at room temperature {} {LY} -20°C, sealed storage, away from moisture {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed storage, away from moisture {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, sealed st

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 5
Y
H-bond Acceptors
4
Rotatable Bonds
2
H-bond Donors
1
LogP
1

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Indazoles 吲唑
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Isoxazoles 异恶唑
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Oxazoles 恶唑

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