5-ヒドロキシニコチン酸

5-Hydroxynicotinic acid

HCID 34037CAS 27828-71-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cncc(O)c1
InChIKey: ATTDCVLRGFEHEO-UHFFFAOYSA-N
分子式: C6H5NO3
平均分子量: 139.11 g/mol
単同位体質量: 139.02694302

概要

5-Hydroxynicotinic acid is a member of pyridines and an aromatic carboxylic acid.

名称と識別子

優先名称: 5-Hydroxynicotinic acid
IUPAC: 5-hydroxypyridine-3-carboxylic acid
現地名: 5-ヒドロキシニコチン酸
英語名: 5-Hydroxynicotinic acid
分子式: C6H5NO3
分子量: 139.11

名称と別名

5-Hydroxynicotinic acid27828-71-35-Hydroxy-3-pyridinecarboxylic acidDTXSID50182143RefChem:102920DTXCID60104634622-583-65-hydroxypyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 5-hydroxy-5-Hydroxy-nicotinic acidMFCD001291175-hydroxy nicotinic acid

名称をさらに表示

5-ヒドロキシニコチン酸5ヒドロキシニコチン酸5‐ヒドロキシニコチン酸5-ヒドロキシピリジン-3-カルボン酸AKOS NCG-00225-HydroxynicotinicNicotinic acid-004TIMTEC-BB SBB0102735-Hydroxynicotinic a5-hydroxy-nicotinicaci5-Hydroxy nicotic acidHydroxynicotinicacid 5-5-HydroxynicotinicAcid>

SCHEMBL186161CHEMBL2146902BBL010930BDBM50391823CS-W009148NCGC00342404-01Q274557725-hydroxynicotinicacid

データベース識別子

CAS: 27828-71-3
PubChem CID: 34037
DTXSID: DTXSID50182143
ChEMBL: CHEMBL2146902
ChEBI: CHEBI:169995
EC Number: 622-583-6
Nikkaji: J28.110G

物性

構造計算による物性

XLogP: 0
極性表面積: 70.4 Å²
水素結合供与体数: 2
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: 137

物理化学的性質

融点: 299 °C · 299 °C
沸点: 519.3 · 519.3±35.0 °C(Predicted)
比重(密度): 1.485 · 1.485±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 2.08 · 2.08±0.10(Predicted)
外見: powder to crystal
色: White to Yellow
BRN: 115847 · 115847
InChI: InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
InChIKey: ATTDCVLRGFEHEO-UHFFFAOYSA-N
SMILES: C1=NC=C(O)C=C1C(O)=O
CAS データベース: 27828 · 27828-71-3(CAS DataBase Reference)

化学的性質

化学的特性White to off-white to yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

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 7 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
rtecs: QT1757500
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold
safety_code: 26-37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用5-Hydroxynicotinic acid is a nicotinic acid analog with potential inhibitory effect on the metabolism nicotinic acid by human platelets. Used in the investigation of the hydroxylation mechanism of the flaovoprotein 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase (MHPCO).