Isonicotinamide (HCID 15074)

名称と識別子

優先名称: Isonicotinamide
IUPAC: pyridine-4-carboxamide
現地名: イソニコチンアミド
英語名: Isonicotinamide
分子式: C6H6N2O
分子量: 122.12

名称と別名

Isonicotinamide1453-82-3pyridine-4-carboxamide4-PYRIDINECARBOXAMIDE4-CarbamoylpyridineIsonicotinic acid amideIsonicotineamideisoniacinamideDTXSID30207564H3BH6YX9QNSC-82353DTXCID50756

名称をさらに表示

イソニコチンアミドピリジン-4-カルボアミド4-ピリジンカルボアミド4-ピリジンカルボン酸アミドイソニコチンアマイドイソナイアシンアミド4-ピリジンカルボキサミドピリジン-4-カルボキサミドNSC 82353IsonicotimideAURORA KA-3066Isonicotinamid4-AMidopyridineIsonicoitnamideIsonicotinamide99%

CHEBI:6031RefChem:149581215-926-2Pyridine-4-carboxylic acid amideMFCD00006432.gamma.-PyridinecarboxamideISNgamma-Pyridinecarboxamide

データベース識別子

CAS: 1453-82-3
PubChem CID: 15074
DTXSID: DTXSID3020756
ChEMBL: CHEMBL271717
ChEBI: CHEBI:6031
UNII: 4H3BH6YX9Q
EC Number: 215-926-2
Nikkaji: J68.789H

物性

構造計算による物性

XLogP: -0.3
極性表面積: 56 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 108

実験および物理化学的性質

Vapor Pressure0.00042 [mmHg]

Physical DescriptionWhite powder; [Acros Organics MSDS]

Kovats Retention Index · 2 件

1408

2894

物理化学的性質

融点: 155 · 155-157 °C(lit.)
沸点: 227.52 °C · 227.52°C (rough estimate)
比重(密度): 1.2236 · 1.2236 (rough estimate)
屈折率: 1.535 · 1.5350 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 1 · pK1: 3.61(+1) (20°C)
色: ホワイトからオフホワイト
水溶解度: 191.7 g/L · 191.7g/L（37℃）
BRN: 2173 · 2173
化粧品成分の機能: スキンコンディショニング
InChI: 1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
InChIKey: VFQXVTODMYMSMJ-UHFFFAOYSA-N
SMILES: NC(=O)c1ccncc1
LogP: -0.28 · -0.28
CAS データベース: 1453 · 1453-82-3(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Pyridinecarboxamide(1453-82-3)
EPAの化学物質情報: Isonicotinamide (1453-82-3)

化学的性質

化学的特性white crystalline powder

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 (98%): 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 50 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

Regulatory Information · 2 件

Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222

4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [Acros Organics MSDS] See Nicotinamide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (98%)

法規制情報

Regulatory Information · 2 件

Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22222

4-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: NR9500000
hs_code: 29333999
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information4-Pyridinecarboxamide: ACTIVE

応用分野

使用Isonicotinamide is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. Isonicotinamide strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60.

調製方法 · 2 件

製造方法synthesis of isonicotinamide: In 6g tert-amyl alcohol, add 100mg ferric oxide, 100mg cobalt tetroxide and 100mg manganese dioxide (mass percentage in the mixture: 4.6%), 60mg 4-cyanopyridine (mass percentage in the mixture: 0.91%), 200uL Water (mass percentage in the mixture: 3.0%), mix well; react at 80°C for 24 hours, the conversion rate of 4-cyanopyridine is 99.0%, and the selectivity of the corresponding Isonicotinamide is 99.0%.

純化方法Recrystallise isonicotinamide from hot water or isopropanol (158.5-159o), and dry it in a vacuum at 100o. The picrate crystallises from aqueous EtOH or H2O and has m 217-218o (214-215o). [Beilstein 22 III/IV 527, 22/2 V 195.]

上流・下流製品情報

上流原料

下流製品

1-(2-クロロ-4-ピリジル)-3-フェニルウレア 4-ピリジンメタノール 3-Amino-4-pyridinecarboxamide ピリジン-4-アルドキシムイソニペコタミド 4-Pyridinecarboxamide,2-(hydroxymethyl)-(9CI)

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

定義本品は、次の化学式で表される有機化合物である。

定義ChEBI: Isonicotinamide is a pyridinecarboxamide that is the monocarboxylic acid amide derivative of isonicotinic acid. It derives from an isonicotinic acid.

イソニコチンアミド

基本情報