基本情報
- CAS
57935-66-7- 標準SMILES
CN1C[C@H](COC(=O)c2cncc(Br)c2)C[C@]2(O)c3cccc4c3c(cn4C)C[C@@H]12- InChIKey
PCKJONBQKJQXEK-ZTWLPKFNSA-N- 分子式
- C23H24BrN3O3
- 平均分子量
- 470.4 g/mol
- 単同位体質量
- 469.1001
名称と識別子
- 優先名称
- Nicergoline EP Impurity E
- IUPAC
- [(6aR,9R,10aS)-10a-hydroxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
- 英語名
- Ergoline-8-methanol, 10-hydroxy-1,6-dimethyl-, 8-(5-bromo-3-pyridinecarboxylate), (8β)-
- 分子式
- C23H24BrN3O3
- 分子量
- 470.37
名称と別名
Nicergoline EP Impurity E57935-66-710alpha-Hydroxy Nicergoline((6aR,9R,10aS)-10a-hydroxy-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl)methyl 5-bromonicotinate10?-Hydroxy Nicergoline10|A-Hydroxy NicergolineNicergolineImpurity210-Hydroxynicergoline10α-Hydroxy NicergolineNicergoline EP Impurity 7Ergoline-8-methanol Indolo[4,3-fg]quinoline DerivativeErgoline-8-methanol, 10-hydroxy-1,6-dimethyl-, 8-(5-bromo-3-pyridinecarboxylate), (8β)-
データベース識別子
- CAS
57935-66-7- PubChem CID
- 14768166
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 67.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 4
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 666
物理化学的性質
- 沸点
- 621.7 · 621.7±55.0 °C(Predicted)
- 比重(密度)
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 13.8 · 13.80±0.40(Predicted)
化学と産業
応用分野
使用10α-Hydroxy Nicergoline is an impurity of Nicergoline (N394550) which is a drug used for age-dependent cognitive impairment such as Alzheimers disease and other types of dementia. Nicergoline has shown to protect cultured neurons against β-amyloid toxicity. Nicergoline protects against neuronal cell death induced by activated microglia and astrocytes through the inhibition of inflammatory mediators and the upregulation of neurotrophic factors by glial cells. Nicergoline is a drug used for age-dependent cognitive impairment and it protects cultured neurons against β-amyloid toxicity.
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