3-フルオロイソニコチン酸

3-Fluoropyridine-4-carboxylic acid

HCID 345361

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基本情報

CAS: 393-53-3
標準SMILES: O=C(O)c1ccncc1F
InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N
分子式: C6H4FNO2
平均分子量: 141.1 g/mol
単同位体質量: 141.02260653

名称と識別子

優先名称: 3-Fluoropyridine-4-carboxylic acid
IUPAC: 3-fluoropyridine-4-carboxylic acid
現地名: 3-フルオロイソニコチン酸
英語名: 3-Fluoropyridine-4-carboxylic acid
分子式: C6H4FNO2
分子量: 141.1

名称と別名

393-53-33-Fluoropyridine-4-carboxylic acidRefChem:502013639-266-33-Fluoroisonicotinic acid3-Fluoro-4-pyridinecarboxylic acidMFCD037892513-fluoro isonicotinic acid3-fluoro-isonicotinic acid3-fluoro-4-carboxypyridineNSC-402974BP-12627

名称をさらに表示

3-フルオロイソニコチン酸3-フルオロピリジン-4-カルボン酸3-フルオロ-4-ピリジンカルボン酸3-フルオロピリジン-4-カルボン酸, 97%3-FLUOROISON3-fluoroisonic acid3-Fluoroisonicotinic3-FLUORONICOTINIC ACID3- fluorineisonicotinic acid3-Fluoro-4-pyridinecarboxylic3-Fluoroisonicotinic Acid, 97+%3-Fluoropyridine-4-carboxylicaci3-Fluoropyridin-4-carboxylic acid

4-Pyridinecarboxylic acid, 3-fluoro-BCP22196NSC4029743-FluoroisonicotinicacidFT-06001471-Fluoropyridinium Pyridine HeptafluorodiborateSCHEMBL82604SCHEMBL29578794

データベース識別子

CAS: 393-53-3
PubChem CID: 345361
DTXSID: DTXSID10323070
EC Number: 639-266-3
Nikkaji: J2.771.899J

物性

構造計算による物性

XLogP: 0.5
極性表面積: 50.2 Å²
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: 1
重原子数: 10
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 251 · 251-254°C (dec.)
沸点: 360 · 360.0±22.0 °C(Predicted)
比重(密度): 1.419 · 1.419±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 2.85 · 2.85±0.10(Predicted)
外見: solid
色: White to off-white
BRN: 383678 · 383678
InChI: 1S/C6H4FNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N
SMILES: OC(=O)c1ccncc1F
CAS データベース: 393 · 393-53-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 11 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (90.9%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38-10
hazard_code: Xi,F
safety_code: 26-36-16
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 1 件

使用3-Fluoropyridine-4-carboxylic acid reacts with MnCl2·4H2O in a mixed DMF/EtOH solvent at low concentration and elevated temperature to yield Mn3-MOF crystals[2]. As a CRAC channels blocker, 3-fluoropyridine-4-carboxylic acid is administered intraperitoneally at 1.5 mg/kg b.w. in long-term (14-day) therapy of ovalbumin-induced allergic asthma in guinea pigs[3][4].