テトラヒドロ-3-フロ酸

(R)-Tetrahydro-3-furoic acid

HCID 4661317CAS 89364-31-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C1CCOC1
InChIKey: BOTREHHXSQGWTR-UHFFFAOYSA-N
分子式: C5H8O3
平均分子量: 116.11 g/mol
単同位体質量: 116.04734412

名称と識別子

優先名称: (R)-Tetrahydro-3-furoic acid
IUPAC: oxolane-3-carboxylic acid
現地名: テトラヒドロ-3-フロ酸
英語名: Tetrahydro-3-furoic acid
分子式: C5H8O3
分子量: 116.12

名称と別名

Oxolane-3-carboxylic Acid(R)-Tetrahydro-3-furoic acidRefChem:407461629-382-2663-296-689364-31-8tetrahydrofuran-3-carboxylic acidTetrahydro-3-furoic acidTetrahydro-3-furancarboxylic acidTetrahydro-furan-3-carboxylic acid3-Furancarboxylic acid, tetrahydro-MFCD00075173

名称をさらに表示

テトラヒドロ-3-フロ酸テトラヒドロフラン-3-カルボン酸3-TetrahydrofuroicRARECHEM AL BE 0888(?-Tetrahydro-3-furoic acid3-Carboxylic tetrahydrofuranTetrahydrofuran-3-carboxy...Tetrahydro-3-furoic acid ,99%Tetrahydrofuran-3-arboxylic acid

CHEMBL22283063-Carboxytetrahydrofuran3-tetrahydrofuroic acidrac-tetrahydro-3-furoic acidSCHEMBL226904(RS)-3-Tetrahydrofuroic acidorb3030421SCHEMBL1025500

データベース識別子

CAS: 89364-31-8
PubChem CID: 4661317
DTXSID: DTXSID00405339
ChEMBL: CHEMBL2228306
EC Number: 629-382-2
Nikkaji: J667.535B

物性

構造計算による物性

XLogP: -0.3
極性表面積: 46.5 Å²
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

物理化学的性質

融点: 129 · 129-130 °C
沸点: 140 °C15 · 140 °C15 mm Hg(lit.)
比重(密度): 1.214 g/mL · 1.214 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4605(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: アセトン、クロロホルム（微量）
酸解離定数(Pka): 4.33 · 4.33±0.20(Predicted)
外見: 液体
色: 無色～淡黄色
InChI: InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)
InChIKey: BOTREHHXSQGWTR-UHFFFAOYSA-N
SMILES: O1CCC(C(O)=O)C1

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (97.8%): 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 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (97.8%)

Eye Irrit. 2A (100%)

安全データ

wgk: 3
hs_code: 2932190090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Tetrahydro-3-furoic Acid can be used in the synthesis of anti-tumor compounds comprising of hydroxyisovalerylshikonin analogs. Furthermore, the compound is a reagent in the synthesis of class II c-Met inhibitors, in the treatment of c-Met dependant tumors.