2-(メチルチオ)-6-クロロピリミジン-4-アミン

4-Amino-6-chloro-2-methylthiopyrimidine

HCID 70496

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1005-38-5
標準SMILES: CSc1nc(N)cc(Cl)n1
InChIKey: ISUXMAHVLFRZQU-UHFFFAOYSA-N
分子式: C5H6ClN3S
平均分子量: 175.64 g/mol
単同位体質量: 174.9970961

名称と識別子

優先名称: 4-Amino-6-chloro-2-methylthiopyrimidine
IUPAC: 6-chloro-2-methylsulfanylpyrimidin-4-amine
現地名: 2-(メチルチオ)-6-クロロピリミジン-4-アミン
英語名: 4-Amino-6-chloro-2-(methylthio)pyrimidine
分子式: C5H6ClN3S
分子量: 175.64

名称と別名

4-Pyrimidinamine, 6-chloro-2-(methylthio)-4-Amino-6-chloro-2-methylthiopyrimidine6-Chloro-2-methylthiopyrimidin-4-ylamineP8SND49KYKEINECS 213-734-3NSC-19859DTXSID60143346U-8342NSC 198594-amino-6-chloro-2-methylsulfanylpyrimidine6-CHLORO-2-(METHYLTHIO)-4-PYRIMIDINAMINERefChem:517991

名称をさらに表示

2-(メチルチオ)-6-クロロピリミジン-4-アミン6-クロロ-2-メチルチオ-4-ピリミジンアミン4-アミノ-6-クロロ-2-(メチルチオ)ピリミジン4-アミノ-6-クロロ-2-メチルメルカプトピリミジン4‐アミノ‐6‐クロロ‐2‐メチルメルカプトピリミジン1-(α-ブトキシベンジル)ピペリジン1-[ブトキシ(フェニル)メチル]ピペリジン6-クロロ-2-(メチルスルファニル)ピリミジン-4-アミンU 8342TIMTEC-BB SBB0037861-[butoxy(phenyl)methyl]piperidine6-Chloro-2-methylthio-4-pyrimidinamine2-(Methylthio)-6-chloropyrimidine-4-amine6-AMINO-4-CHLORO-2-METHYLMERCAPTOPYRIMIDINE

DTXCID7065837213-734-31005-38-54-Amino-6-chloro-2-(methylthio)pyrimidine4-Amino-6-chloro-2-methylmercaptopyrimidine6-chloro-2-(methylsulfanyl)pyrimidin-4-amine6-Chloro-2-(methylthio)pyrimidin-4-amine6-chloro-2-methylsulfanylpyrimidin-4-amine

データベース識別子

CAS: 1005-38-5
PubChem CID: 70496
DTXSID: DTXSID60143346
UNII: P8SND49KYK
EC Number: 213-734-3
Nikkaji: J124.123K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 77.1 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: 113

物理化学的性質

融点: 130 · 130-132 °C (lit.)
沸点: 338.7 · 338.7±22.0 °C(Predicted)
比重(密度): 1.395 · 1.395 (estimate)
屈折率: 1.61 · 1.6100 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: 結晶性粉末
酸解離定数(Pka): 1.11 · 1.11±0.10(Predicted)
色: オフホワイトからベージュまたはイエロー
InChI: 1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
InChIKey: ISUXMAHVLFRZQU-UHFFFAOYSA-N
SMILES: CSc1nc(N)cc(Cl)n1
CAS データベース: 1005 · 1005-38-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · Pyrimidine, 4-amino-6-chloro-2-(methylthio)-(1005-38-5)

化学的性質

化学的特性off-white to beige or yellow 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 (97.7%): 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 43 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.