クロマノール293B
Chromanol 293B
基本情報
- CAS
163163-23-3- 標準SMILES
CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O- InChIKey
HVSJHHXUORMCGK-UONOGXRCSA-N- 分子式
- C15H20N2O4S
- 平均分子量
- 324.4 g/mol
- 単同位体質量
- 324.1143783
概要
Chromanol 293B is a 1-benzopyran.
名称と識別子
- 優先名称
- Chromanol 293B
- IUPAC
- N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
- 現地名
- クロマノール293B
- 英語名
- Chromanol 293b
- 分子式
- C15H20N2O4S
- 分子量
- 324.4
名称と別名
Chromanol 293B163163-24-4N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-N-methyl-ethanesulfonamideDTXSID60349649N-((3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)-N-methyl-ethanesulfonamideRefChem:542009DTXCID00300719163163-23-3(-)-Chromanol 293B(-)-[3R,4S]-Chromanol 293B293B Cpd(3R,4S)-293B
名称をさらに表示
クロマノール293B4-[エチルスルホニル(メチル)アミノ]-3-ヒドロキシ-3,4-ジヒドロ-2,2-ジメチル-2H-1-ベンゾピラン-6-カルボニトリル2,2-ジメチル-3-ヒドロキシ-4-[メチル(エチルスルホニル)アミノ]-3,4-ジヒドロ-2H-1-ベンゾピラン-6-カルボニトリルN-(6-シアノ-3-ヒドロキシ-2,2-ジメチル-3,4-ジヒドロ-2H-1-ベンゾピラン-4-イル)-N-メチルエタン-1-スルホンアミドChromanol 293B >=98% (HPLC), powderTRANS-N-[6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL]-N-METHYL-ETHANESULFONAMIDE
LS-1858746-cyano-4-(N-ethylsulfonyl-N-methylamino)-3-hydroxy-2,2-dimethylchromaneCHEMBL434045chromanol 239BEthanesulfonamide, N-[(3R,4S)-6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-N-methyl-, rel-N-(rel-(3R,4S)-6-Cyano-3-hydroxy-2,2-dimethylchroman-4-yl)-N-methylethanesulfonamideN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamideChromagnol
データベース識別子
- CAS
163163-23-3- PubChem CID
- 121846
- DTXSID
DTXSID00167526- ChEMBL
CHEMBL434045- ChEBI
CHEBI:34637- EC Number
- 634-078-8
- Nikkaji
- J758.770H
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 99 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 3
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 560
物理化学的性質
- 沸点
- 474.1 · 474.1±55.0 °C(Predicted)
- 比重(密度)
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 18 mg/mL · DMSO: 18 mg/mL
- 外見
- 個体
- 酸解離定数(Pka)
- 12.96 · 12.96±0.60(Predicted)
- 色
- 白い
- InChI
- 1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1
- InChIKey
- HVSJHHXUORMCGK-UONOGXRCSA-N
- SMILES
- CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36/37-7/9
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明Chromanol 293B is a blocker of slowly activating delayed-rectifier K+ current (IKs) with an IC50 value of 6.89 μM in Xenopus oocytes expressing rat IKs channels. It is selective, having no activity at rat Kv1.1 or Kir2.1 channels at a concentration of 30 μM. Chromanol 293B increases the rate and extent of IKs in guinea pig ventricular cells in a dose-dependent manner. It also inhibits cystic fibrosis transmembrane conductance regulator (CTFR) Cl- currents (ICTFR) with an IC50 value of 19 μM in Xenopus oocytes expressing human CTFR.
使用Chromanol 293B has been used in the inhibition of calcium and cyclic adenosine monophosphate (cAMP)-activated potassium channels in human epithelial cell lines. Chromanol 293B has been used in patch-clamp electrophysiology studies in cardiomyocytes.
一般的な説明Chromanol 293B enantiomer is a potent inhibitor of potassium channel protein (KvLQT1). In human atrial myocytes, chromanol 293B inhibits repolarization potassium currents. Chromanol 293B improves glucose-stimulated insulin secretion (GSIS) in pancreas by modulating potassium voltage-gated channel (KCNQ1).
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