4-アミノ-6-クロロ-5-ピリミジンカルボアルデヒド

5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-

HCID 84230CAS 14160-93-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ncnc(Cl)c1C=O
InChIKey: GOJNFUXEBVBARW-UHFFFAOYSA-N
分子式: C5H4ClN3O
平均分子量: 157.56 g/mol
単同位体質量: 157.0042895

名称と識別子

優先名称: 5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-
IUPAC: 4-amino-6-chloropyrimidine-5-carbaldehyde
現地名: 4-アミノ-6-クロロ-5-ピリミジンカルボアルデヒド
英語名: 4-Amino-6-chloropyrimidine-5-carbaldehyde
分子式: C5H4ClN3O
分子量: 157.56

名称と別名

14160-93-14-Amino-6-chloropyrimidine-5-carbaldehyde4-Amino-6-chloropyrimidine-5-carboxaldehyde5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-EINECS 238-005-7DTXSID6065717RefChem:537784DTXCID2034596238-005-74-Amino-6-chloro-5-pyrimidinecarbaldehyde4-AMINO-6-CHLORO-PYRIMIDINE-5-CARBALDEHYDEMFCD03789626

名称をさらに表示

4-クロロ-6-アミノピリミジン-5-カルボアルデヒド4-アミノ-6-クロロ-5-ピリミジンカルボアルデヒド4-アミノ-6-クロロ-5-ピリミジンカルブアルデヒドRARECHEM AK ML 05694-aMino-6-chloropyriMidin-5-carbaldehyde4-AMI-6-CHLORO-PYRIMIDINE-5-CARBALDEHYDE4-Chloro-6-aminopyrimidine-5-carbaldehyde4-aMino-6-chloro-pyriMidine-5-carbaledhyde5-PyriMidinecarbaldehyde, 4-aMino-6-chloro

4-Amino-6-chloro-5-pyrimidinecarboxaldehydeSCHEMBL678617AB1045SBB087230AKOS005070028AB16151CS-W016215NA57367

データベース識別子

CAS: 14160-93-1
PubChem CID: 84230
DTXSID: DTXSID6065717
EC Number: 238-005-7
Nikkaji: J216.889H

物性

構造計算による物性

XLogP: 0.8
極性表面積: 68.9 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: 132

物理化学的性質

融点: 300 °C · >300°C
沸点: 355.9 · 355.9±42.0 °C(Predicted)
比重(密度): 1.548 · 1.548±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: Solid
酸解離定数(Pka): 0.72 · 0.72±0.10(Predicted)
InChI: InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)
InChIKey: GOJNFUXEBVBARW-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(C=O)C(N)=N1
EPAの化学物質情報: 5 · 5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro- (14160-93-1)

化学的性質

化学的特性Yellow solid

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 (100%): 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 2 reports by companies from 2 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. 2A (100%)；STOT SE 3 (100%)

安全データ

tsca: TSCA listed
hs_code: 29335990
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 36/37-36/37/39-26
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing Information5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-: INACTIVE

応用分野 · 1 件

使用4-Amino-6-chloropyrimidine-5-carbaldehyde is an important pharmaceutical intermediate compound that can be used in the preparation of ENPP1 inhibitors [1]. Furthermore, it serves as a key starting material for the synthesis of novel 4-amino-pyrimidine-5-formyl oxime VEGFR-2 inhibitors [2].