基本情報
- 標準SMILES
O=C(O)c1ccoc1- InChIKey
IHCCAYCGZOLTEU-UHFFFAOYSA-N- 分子式
- C5H4O3
- 平均分子量
- 112.08 g/mol
- 単同位体質量
- 112.01604399
概要
3-furoic acid is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate.
名称と識別子
- 優先名称
- 3-Furoic acid
- IUPAC
- furan-3-carboxylic acid
- 現地名
- 3-フランカルボン酸
- 英語名
- 3-Furoic acid
- 分子式
- C5H4O3
- 分子量
- 112.08
名称と別名
名称をさらに表示
データベース識別子
- CAS
488-93-7- PubChem CID
- 10268
- DTXSID
DTXSID50197611- ChEBI
CHEBI:30846- UNII
- 88A3S7RG98
- EC Number
- 207-689-9
- Nikkaji
- J64G
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 50.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 99.8
実験および物理化学的性質
物理化学的性質
- 融点
- 120 · 120-122 °C (lit.)
- 沸点
- 229.64 °C · 229.64°C
- 比重(密度)
- 1.322 · 1.3220
- 屈折率
- 1.471 · 1.4710 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO(微量)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 3.9 · 3.9(at 25℃)
- 色
- オフホワイトからベージュ
- 水溶解度
- 不溶性
- BRN
- 108638 · 108638
- InChI
- 1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
- InChIKey
- IHCCAYCGZOLTEU-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccoc1
- LogP
- 1.03 · 1.030
- CAS データベース
- 488 · 488-93-7(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Furancarboxylic acid(488-93-7)
化学的性質
化学的特性white to light yellow crystal powde
安全と法規制
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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- hs_code
- 29321900
- risk_code
- 36/37/38-34
- hazard_code
- Xi,C
- safety_code
- 26-36/37-45-36/37/39-36
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
応用分野
説明3-Furoic acid, also known as 3-carboxyfuran or 3-furoate, belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 3-Furoic acid is an organic acid regularly occurring in urine of healthy individuals. It is used in synthesis of furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction. It exhibits hypolipidemic activity in rodents. It lowers serum cholesterol and serum triglyceride levels in mice and rats.
使用3-Furoic acid can be used as a reactant to synthesize:Furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction.(±)-Hyperolactone A by reacting with 2-methylbutanal.Furo[2,3-b]pyridin-4-one-5-carboxylate ester derivatives as potential non-nucleoside inhibitors of human herpesvirus polymerases.
調製方法
純化方法Crystallise the acid from water or aqueous EtOH, and sublime it in a vacuum. [Beilstein 18 I 439, 18 III/IV 4052, 18/6 V 196.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A furoic acid carrying the carboxy group at position 3.
関連反応
関連ノート
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