3,4-ジヒドロキシベンズアルデヒド
3,4-Dihydroxybenzaldehyde
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基本情報
- CAS
139-85-5- 標準SMILES
O=Cc1ccc(O)c(O)c1- InChIKey
IBGBGRVKPALMCQ-UHFFFAOYSA-N- 分子式
- C7H6O3
- 平均分子量
- 138.12 g/mol
- 単同位体質量
- 138.03169405
概要
3,4-dihydroxybenzaldehyde is a dihydroxybenzaldehyde.
名称と識別子
- 優先名称
- 3,4-Dihydroxybenzaldehyde
- IUPAC
- 3,4-dihydroxybenzaldehyde
- 現地名
- 3,4-ジヒドロキシベンズアルデヒド
- 英語名
- Protocatechualdehyde
- 分子式
- C7H6O3
- 分子量
- 138.12
名称と別名
3,4-DihydroxybenzaldehydeProtocatechualdehyde139-85-5PROTOCATECHUIC ALDEHYDERancinamycin IV4-Formyl-1,2-dihydroxybenzene3,4-Dihydroxybenzenecarbonal4PVP2HCH4TDTXSID4074512CHEBI:50205NSC-22961GM-W03
名称をさらに表示
3,4-ジヒドロキシベンズアルデヒドプロトカテクアルデヒドランシナマイシンIV4-ホルミルカテコール4-ホルミル-1,2-ベンゼンジオールプロトカテキュアルデヒドジヒドロキシベンズアルデヒドプロトカテチュアルデヒド3,4‐ジヒドロキシベンズアルデヒド3,4-ジヒドロキシベンゼン-1-カルボアルデヒドカテクアルデヒド3,4－Dihydroxybenzyl aldehydeNc 033NSC 22961AURORA 17180PROTOPINE(RG)rancinamyciniv
RefChem:45419DTXCID1034507O HUI WHITE EXTREME CELLIGHT205-377-7Benzaldehyde, 3,4-dihydroxy-catechaldehyde3,4-dihydroxy-benzaldehydeMFCD00003370
データベース識別子
- CAS
139-85-5- PubChem CID
- 8768
- DTXSID
DTXSID4074512- ChEMBL
CHEMBL222021- ChEBI
CHEBI:50205- UNII
- 4PVP2HCH4T
- EC Number
- 205-377-7
- Nikkaji
- J5.647B、J822.910D
物性
構造計算による物性補完中
- XLogP
- 1.3
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 124
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzaldehydes
DrugsPharmaceuticals -> Listed in ZINC15
LogP0.82
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor Pressure0.000116 [mmHg]
Physical DescriptionSolid; [Merck Index] Light brown powder; [Alfa Aesar MSDS]
Collision Cross Section126.83 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 150 · 150-157 °C(lit.)
- 沸点
- 213.5 °C · 213.5°C (rough estimate)
- 比重(密度)
- 1.2667 · 1.2667 (rough estimate)
- 屈折率
- 1.46 · 1.4600 (estimate)
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
This chemical does not meet GHS hazard criteria for 62.7% (89 of 142) of all reports.
Warning
H315 (34.5%): 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 142 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzaldehyde, 3,4-dihydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 13-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34350
3,4-Dihydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses convulsions and respiratory stimulation in intraperitoneal lethal-dose studies of mice (LD50 = 205 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (34.5%)
毒性情報
Adverse EffectsNeurotoxin - Other CNS neurotoxin
安全データ
- F
- 9
- wgk
- 3
- rtecs
- UL0380000
- hs_code
化学と産業
薬理情報
MeSH Pharmacological ClassificationAgents that prevent BLOOD CLOTTING.
用途と製造
UsesPresent in wheat grains and other plants; [ChemIDplus]
応用分野
用途有機合成原料、酸化防止剤原料、たん白質染料。
説明Protocatechualdehyde is extracted from roots of the common traditional Chinese medicine Salvia miltiorrhiza Bge, which was harvested in autumn for better quality. Take root and remove stems, leaves and fibrous roots, then dry it. Most of them are wide, and they are mainly cultivated in recent years. South Salvia and Gansu Salvia are also widely used. Besides, there are a variety of sibling plant roots used as Salvia miltiorrhiza in Yunnan. Now, the existence of protocatechualdehyde has been found in variety of herbs, for example, in the leaf of Stenoloma Chusanum (L.) Ching and Ilex chinensis Sims.
来歴In the 1940s, the research was conducted overseas to obtain protocatechualdehyde form herbs. In 1972, the chemical group of Chinese herbal medicine in Nanjing College of Pharmacy systematically studied chemical composition in purple flower holly leaf and separated six monomers including protocatechualdehyde. Then they compared the effect of protocatechualdehyde, Salvia miltiorrhiza injection and hairy holly root injection, in which protocatechualdehyde is the most effective in increasing coronary sinus flow. Further experiments examined that protocatechualdehyde can increase coronary flow and improve coronary circulation, so it was called after perhexiline. Further clinical observation indicated that protocatechualdehyde has effect on coronary heart disease. The graduates of Nanjing College of Pharmacy in 1975 extracted, separated, isolated, and identified protocatechualdehyde in Salviamiltiorrhiza during the internship in Nanjing Municipal Hospital and studied its distribution, excretion, and toxicity in animals for clinical rational drug usage
使用3,4-Dihydroxybenzaldehyde is used in as an apoptosis inducer of human leukemia cells.
関連反応
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