基本情報
- CAS
4543-56-0- 標準SMILES
Cc1ncc2c(c1O)COC2=O- InChIKey
PPAXBSPBIWBREI-UHFFFAOYSA-N- 分子式
- C8H7NO3
- 平均分子量
- 165.15 g/mol
- 単同位体質量
- 165.04259309
概要
5-pyridoxolactone is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a lactone, a member of phenols and a furopyridine. It is functionally related to a 5-pyridoxic acid.
名称と識別子
- 優先名称
- 7-hydroxy-6-methylfuro(3,4-c)pyridin-3(1H)-one
- IUPAC
- 7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one
- 現地名
- 7-ヒドロキシ-6-メチルフロ[3,4-c]ピリジン-3(1H)-オン
- 英語名
- 2-METHYL-3-HYDROXY-4-HYDROXYMETHYL-5-CARBOXYPYRIDINE LACTONE
- 分子式
- C8H7NO3
- 分子量
- 165.15
名称と別名
5-Pyridoxolactone4543-56-05-Pyridoxic acid lactone7-Hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one7-hydroxy-6-methyl-1H-furo[3,4-c]pyridin-3-one7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-oneUA6Q3JV3FZCHEBI:2124NSC-15983NSC-41813Furo(3,4-c)pyridin-3(1H)-one, 7-hydroxy-6-methyl-DTXSID80196511
名称をさらに表示
7-ヒドロキシ-6-メチルフロ[3,4-c]ピリジン-3(1H)-オンピリドキシ酸γ-ラクトン5-ピリドキソラクトンα-ピラシンピラシン-57-ヒドロキシ-6-メチル-1H,3H-フロ[3,4-c]ピリジン-3-オンNSC 41813NSC 15983Pyridoxine Impurity 100Pyridoxic acid γ-lactone2-METHYL-3-HYDROXY-4-HYDROXYMETHYL-5-CARBOXYPYRIDINE LACTONE
Furo[3,4-c]pyridin-3(1H)-one, 7-hydroxy-6-methyl-7-HYDROXY-6-METHYLFURO(3,4-C)PYRIDIN-3(1H)-ONE7-hydroxy-6-methyl-1H-furo(3,4-c)pyridin-3-one7-hydroxy-6-methyl-1H,3H-furo(3,4-c)pyridin-3-oneRefChem:103422DTXCID20119002Pyracin-5.alpha.-Pyracin
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 59.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 0
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 206
実験および物理化学的性質
Physical DescriptionSolid
物理化学的性質
- 沸点
- 511.2 · 511.2±50.0 °C(Predicted)
- 比重(密度)
- 1.448 · 1.448±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- メタノール
- 外見
- 個体
- 酸解離定数(Pka)
- 8.87 · 8.87±0.20(Predicted)
- 色
- 白い
- InChI
- 1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3
- InChIKey
- PPAXBSPBIWBREI-UHFFFAOYSA-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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsCytoplasm
応用分野
使用5-Pyridoxolactone is an intermediate in the synthesis of analogues of Pyridoxine (P991735), one of the vitamins of the B6 complex; present in many foodstuffs (yeast, liver and cereals). Pyridoxine has a role in transporting protein Bsu1, Pyridoxine contributes to thiamine uptake; characterization of thiamine (vitamin B1) transporter Thi9 from Schizosaccharomyces pombe.
一般的な説明5-pyridoxolactone is a metabolite of vitamin B6.
サプライヤー5 社
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
補足説明
定義ChEBI: A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.
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