1-[(2-Chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid 1-(2-氯苄基)-6-羰基-1,6-二氢-3-吡啶羧酸
CAS 4399-77-3 MFCD01935944
化学结构图
SMILES: O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1
化学属性
| Mol. Formula | C13H10ClNO3 |
|---|---|
| Mol. Weight | 263.68 |
| Melting Point | 246-248 °C |
| Boiling Point | 469.8±45.0 °C at 760 mmHg |
别名和识别编码
| Chemical Name | 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid |
|---|---|
| CAS Number | 4399-77-3 |
| Alfabeta Name | CHLOROBENZYLOXODIHYDROPYRIDINECARBOXYLICACID 126163()--------, |
| MDL Number | MFCD01935944 |
| Chemical Name Translation | 1-(2-氯苄基)-6-羰基-1,6-二氢-3-吡啶羧酸 |
| LabNetwork Molecule ID | LN00148284 |
| PubChem Substance ID | 2764223 |
| InChI | InChI=1S/C13H10ClNO3/c14-11-4-2-1-3-9(11)7-15-8-10(13(17)18)5-6-12(15)16/h1-6,8H,7H2,(H,17,18) |
| Synonym | 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid {} {} {} {} {} {} {} {} {} {} {LY} 1-(2-Chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic a |
| Canonical SMILES | C1=CC=C(C(=C1)CN2C=C(C=CC2=O)C(=O)O)Cl |
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分类
- {KO} CarboxylicAcids
安全信息
- H302 Harmful if swallowed 吞食有害
- H315 Causes skin irritation 会刺激皮肤
- H319 Causes serious eye irritation 严重刺激眼睛
- H335 May cause respiratory irritation 可能导致呼吸道刺激
- 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。
- P264+P265
- 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。
- P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
- 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+P317
- P302+P352
- P304+P340
- P305+P351+P338
- P319
- P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
- P330 Rinse mouth. 漱口
- P332+P317
- P337+P317
- P362+P364
- P403+P233
- P405 Store locked up. 上锁保管。
- P501 Dispose of contents/container to..… 处理内容物/容器.....
药物吸收、分布、代谢与排泄(ADME)
Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Acceptors
3
Rotatable Bonds
3
H-bond Donors
1
LogP
1
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