CAS 17321-93-6 5-Bromo-4-methylpyrimidin-2-amine (HCID 18616196)

基本情報

CAS: 17321-93-6
標準SMILES: Cc1nc(N)ncc1Br
InChIKey: LPQVTZJEIXYDQA-UHFFFAOYSA-N
分子式: C5H6BrN3
平均分子量: 188.03 g/mol
単同位体質量: 186.97450929

名称と識別子

優先名称: 5-Bromo-4-methylpyrimidin-2-amine
IUPAC: 5-bromo-4-methylpyrimidin-2-amine
現地名: 2-アミノ-5-ブロモ-4-メチルピリミジン
英語名: 2-Amino-4-methyl-5-bromopyrimidine
分子式: C5H6BrN3
分子量: 188.03

名称と別名

17321-93-65-bromo-4-methylpyrimidin-2-amineDTXSID80595146RefChem:301913DTXCID80545909686-929-82-Amino-5-bromo-4-methylpyrimidine2-AMINO-4-METHYL-5-BROMOPYRIMIDINE5-Bromo-4-methyl-pyrimidin-2-ylamine2-Pyrimidinamine, 5-bromo-4-methyl-5-Bromo-4-methylpyrimidin-2-ylamineMFCD00094469

名称をさらに表示

2-アミノ-5-ブロモ-4-メチルピリミジン2-アミノ-5-ブロモ-4-メチルピリミジン, 96%1007045-Bromo-4-methyl-2-pyrimidinamine2-PyriMidinaMine,5-broMo-4-Methyl-5-Bromo-4-methyl-2-aminopyrimidine5-Bromo-2-amino-4-methylpyrimidine2-AMino-5-broMo-4-MethylpyriMidine 97%

5-bromo-4-methylpyrimidine-2-ylamineSCHEMBL11141465-bromo-4-methyl-2-pyrimidinylamine5-bromo-4-methylpyrimidine-2-ylamin5-bromo-4 methyl-pyrimidin-2-ylamineAKOS006283938SY021489Z1198150524

データベース識別子

CAS: 17321-93-6
PubChem CID: 18616196
DTXSID: DTXSID80595146
EC Number: 686-929-8

物性

構造計算による物性

XLogP: 0.9
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: 9
形式電荷: 0
複雑度: 98.2

物理化学的性質

融点: 192 · 192-194℃
沸点: 345.4 · 345.4±34.0 °C(Predicted)
比重(密度): 1.699 · 1.699±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 2.47 · 2.47±0.10(Predicted)
InChI: InChI=1S/C5H6BrN3/c1-3-4(6)2-8-5(7)9-3/h2H,1H3,(H2,7,8,9)
InChIKey: LPQVTZJEIXYDQA-UHFFFAOYSA-N
SMILES: C1(N)=NC=C(Br)C(C)=N1
CAS データベース: 17321 · 17321-93-6

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.