2-アミノ-5-クロロピリミジン

2-Pyrimidinamine, 5-chloro-

HCID 79479CAS 5428-89-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ncc(Cl)cn1
InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N
分子式: C4H4ClN3
平均分子量: 129.55 g/mol
単同位体質量: 129.00937481

名称と識別子

優先名称: 2-Pyrimidinamine, 5-chloro-
IUPAC: 5-chloropyrimidin-2-amine
現地名: 2-アミノ-5-クロロピリミジン
英語名: 5-Chloropyrimidin-2-amine
分子式: C4H4ClN3
分子量: 129.55

名称と別名

5-Chloropyrimidin-2-amine2-Pyrimidinamine, 5-chloro-5-Chloro-2-pyrimidinaminePyrimidine, 2-amino-5-chloro-EINECS 226-581-2NSC 13326BRN 0110914DTXSID90638755-25-10-00084 (Beilstein Handbook Reference)RefChem:483428DTXCID8041662226-581-2

名称をさらに表示

2-アミノ-5-クロロピリミジン5-クロロピリミジン-2-アミン5-クロロ-2-ピリミジンアミン2-アミノ-5-クロロピリミジン, 97%5-chloro-pyrimidin-2-ylamineTIMTEC-BB SBB0054865-chloro-2-pyrimidinamin2-amino-5-chloro-pyrimidin5-CHLORO-2-AMINOPYRIMIDINE5-chloro-2-pyrimidinylamine

2-Amino-5-chloropyrimidine5428-89-7MFCD00014604NSC-133265-chlorpyrimidin-2-amin5-chloropyrimidine-2-ylamineNSC13326LVC9BC7LGW

データベース識別子

CAS: 5428-89-7
PubChem CID: 79479
DTXSID: DTXSID9063875
UNII: LVC9BC7LGW
EC Number: 226-581-2
Nikkaji: J2.234I

物性

構造計算による物性

XLogP: 0.5
極性表面積: 51.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 69.7

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

物理化学的性質

融点: 235 · 235-238 °C (lit.)
沸点: 314.6 · 314.6±34.0 °C(Predicted)
比重(密度): 1.437 · 1.437±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to crystal
酸解離定数(Pka): 1.93 · 1.93±0.10(Predicted)
色: White to Almost white
BRN: 110914 · 110914
InChI: 1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N
SMILES: Nc1ncc(Cl)cn1
CAS データベース: 5428 · 5428-89-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Amino-5-chloropyrimidine(5428-89-7)
EPAの化学物質情報: 2 · 2-Pyrimidinamine, 5-chloro- (5428-89-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 6 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. 3 (81.2%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UV6329500
ridadr: UN 2811 6.1/PG 3
hs_code: 29335990
risk_code: 22-41
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

General Manufacturing Information2-Pyrimidinamine, 5-chloro-: ACTIVE

応用分野

使用5-Chloropyrimidin-2-amine is an useful reagent of research interest in the preparation of JAK2 inhibitors for the treatment of myeloproliferative disorders and SIRT2 inhibitors for the treatment of Huntington''s disease.