5-アミノニコチン酸

5-Aminonicotinic Acid

HCID 354316

基本情報

CAS: 24242-19-1
標準SMILES: Nc1cncc(C(=O)O)c1
InChIKey: BYIORJAACCWFPU-UHFFFAOYSA-N
分子式: C6H6N2O2
平均分子量: 138.12 g/mol
単同位体質量: 138.04292743

概要

5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a nicotinic acid.

名称と識別子

優先名称: 5-Aminonicotinic Acid
IUPAC: 5-aminopyridine-3-carboxylic acid
現地名: 5-アミノニコチン酸
英語名: 5-Aminonicotinic acid
分子式: C6H6N2O2
分子量: 138.12

名称と別名

5-Aminonicotinic acid24242-19-15-aminopyridine-3-carboxylic acidCHEBI:68578DTXSID70326623RefChem:102001DTXCID60277736625-282-85-Amino-nicotinic acid5-AminonicotinicacidMFCD00129116Oprea1_455519

名称をさらに表示

5-アミノニコチン酸5-アミノピリジン-3-カルボン酸5‐アミノニコチン酸AURORA KA-3032JACS-24242-19-1AKOS BBS-00001362IFLAB-BB F1926-00055-Ammonionicotinate5-Aminonicotinic aciOTAVA-BB BB70175200565-AMINOISOPHTHALICACID

5-AMINO-3-PYRIDINECARBOXYLIC ACIDMLS0010491625-ammoniopyridine-3-carboxylateCHEMBL1491941GEO-00183STK802560PB130295-Aminopyridine-3-carboxylic acid, 97%

データベース識別子

CAS: 24242-19-1
PubChem CID: 354316
DTXSID: DTXSID70326623
ChEMBL: CHEMBL1491941
ChEBI: CHEBI:68578
EC Number: 625-282-8
Nikkaji: J88.240B

物性

構造計算による物性

XLogP: -0.3
極性表面積: 76.2 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: 138

実験および物理化学的性質

Solubility>20.7 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 293 °C · 293 °C
沸点: 253.51 °C · 253.51°C (rough estimate)
比重(密度): 1.3471 · 1.3471 (rough estimate)
屈折率: 1.51 · 1.5100 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 2.36 · 2.36±0.10(Predicted)
外見: 結晶性粉末
色: 金茶色
BRN: 115848 · 115848
InChI: InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)
InChIKey: BYIORJAACCWFPU-UHFFFAOYSA-N
SMILES: C1=NC=C(N)C=C1C(O)=O
CAS データベース: 24242 · 24242-19-1(CAS DataBase Reference)

化学的性質

化学的特性Off-white Cryst

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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 CategoriesAcute Tox. 4 (97.6%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 36/37/38-20/21/22-22
hazard_code: Xn,Xi
safety_code: 36/37/39-26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5-Aminonicotinic acid is used in the synthesis of coordination polymers, bioluminescent reagents and biological active agents.

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

補足説明 · 1 件

定義ChEBI: 5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a nicotinic acid.

化合物ノート

読み込み中…