基本情報
- CAS
31758-50-6- 標準SMILES
COc1cc2c(cc1O)CCNC2(C)C(=O)O- InChIKey
CJEFWISJWQNPSZ-UHFFFAOYSA-N- 分子式
- C12H15NO4
- 平均分子量
- 237.25 g/mol
- 単同位体質量
- 237.10010796
概要
RN given refers to (+-)-isomer; RN for cpd without isomeric designation not available 6/89
名称と識別子
- 優先名称
- 1,2,3,4-Tetrahydro-6-hydroxy-7-methoxy-1-methyl-1-isoquinolinecarboxylic acid
- IUPAC
- 6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
名称と別名
1-Carboxysalsoline88598-26-97-Methylsalsolinol-1-carboxylic acid1-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acidFD00LE5635NSC-267397RefChem:9066241,2,3,4-Tetrahydro-6-hydroxy-7-methoxy-1-methyl-1-isoquinolinecarboxylic acid6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid6-Hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acidUNII-FD00LE56351-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
名称をさらに表示
NSC26739731758-50-6CJEFWISJWQNPSZ-UHFFFAOYSA-N1-CARBOXYSALSOLINE, (+/-)-NSC 267397DS-009115Q272779221,2,3,4-Tetrahydroisoquinolin-6-ol-1-carboxylic acid, 7-methoxy-1-methyl-
データベース識別子
- CAS
31758-50-6、88598-26-9- PubChem CID
- 320322
- UNII
- FD00LE5635
- Nikkaji
- J1.181.618E
物性
構造計算による物性
- XLogP
- -1.4
- 極性表面積
- 78.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 309
化学と産業
薬理情報
MeSH Pharmacological ClassificationCompounds and drugs that inhibit or block the activity of CATECHOL O-METHYLTRANSFERASE enzymes. Drugs in this class are used in management of central nervous system disorders such as PARKINSON DISEASE.
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…