ピラジンカルボン酸

2-Pyrazinecarboxylic acid

HCID 1047CAS 98-97-5
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)c1cnccn1
InChIKey
NIPZZXUFJPQHNH-UHFFFAOYSA-N
分子式
C5H4N2O2
平均分子量
124.1 g/mol
単同位体質量
124.02727737

概要

Pyrazine-2-carboxylic acid is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as an antitubercular agent and a drug metabolite. It is a conjugate acid of a pyrazine-2-carboxylate.

名称と識別子

優先名称
2-Pyrazinecarboxylic acid
IUPAC
pyrazine-2-carboxylic acid
現地名
ピラジンカルボン酸
英語名
2-Pyrazinecarboxylic acid
分子式
C5H4N2O2
分子量
124.1

名称と別名

Pyrazine-2-carboxylic acid2-Pyrazinecarboxylic acid98-97-5pyrazinoic acidpyrazinecarboxylic acidParadiazinecarboxylic acidpyrazinemonocarboxylic acidNSC-13146CHEBI:71311DTXSID302433672WB23298SPRefChem:177455
名称をさらに表示
ピラジンカルボン酸ピラジン-2-カルボン酸ピラジン酸2-ピラジンカルボン酸ピラジンモノカルボン酸2-カルボキシル-ピラジン2‐ピラジンカルボン酸ピラジン-2-カルボン酸, 99%NSC 13146NSC 27192NSC 13146-d3NSC 27192-d3Pyrazoic acidPyrazinecarboxyL
CHEBI:48345DTXCID30165858202-718-1Pyrazinic acid2-Carboxypyrazine2-Pyrazine carboxylic acid2-Pyrazinoic acidPiazinecarboxylic acid

データベース識別子

CAS
98-97-5
PubChem CID
1047
DTXSID
DTXSID30243367
ChEMBL
CHEMBL613
ChEBI
CHEBI:71311
UNII
2WB23298SP
EC Number
202-718-1
Nikkaji
J11.623H

物性

構造計算による物性

XLogP
0.1
極性表面積
63.1 Ų
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
9

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Pyrazines
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physical DescriptionWhite solid; [Merck Index] White or off-white powder; [Alfa Aesar MSDS]

物理化学的性質

融点
222 · 222-225 °C (dec.)(lit.)
沸点
230.85 °C · 230.85°C (rough estimate)
比重(密度)
1.4317 · 1.4317 (rough estimate)
蒸気圧
0.011 Pa · 0.011Pa at 25℃
屈折率
1.48 · 1.4800 (estimate)
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature

化学的性質

化学的特性WHITE TO OFF-WHITE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 82.4% (14 of 17) of all reports.

Warning

H315 (17.6%): 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 17 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Pyrazinecarboxylic acid

Status: Cease Manufacture Update: 28-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19785

Pyrazinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (17.6%)

安全データ

wgk
3
hs_code
29339990
risk_code
11-34
化審法
(5)-952
hazard_code
Xi,C,F
safety_code
22-24/25-45-36/37/39-26-16

化学と産業

薬理情報

Tissue LocationsKidney
Cellular LocationsCytoplasm

応用分野

使用Pyrazinecarboxylic Acid is a very potent urate retaining drug. Pyrazinecarboxylic Acid is a metabolite of the antibacterial agent Pyrazinamide (P840600).

調製方法

純化方法It crystallises from water. The methyl ester has m 62o (from pet ether). [Sauville & Spoerri J Am Chem Soc 63 3153 1941, Beilstein 25 III/IV 771.]

上流・下流製品情報

サプライヤー50 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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

補足説明

定義ChEBI: The parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide.

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