2-アミノ-3-シアノ-5-メチルチオフェン

2-Amino-5-methyl-3-thiophenecarbonitrile

HCID 689056

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 138564-58-6
標準SMILES: Cc1cc(C#N)c(N)s1
InChIKey: YGXADLPRHBRTPG-UHFFFAOYSA-N
分子式: C6H6N2S
平均分子量: 138.19 g/mol
単同位体質量: 138.02516919

名称と識別子

優先名称: 2-Amino-5-methyl-3-thiophenecarbonitrile
IUPAC: 2-amino-5-methylthiophene-3-carbonitrile
現地名: 2-アミノ-3-シアノ-5-メチルチオフェン
英語名: 2-Amino-5-methyl-3-thiophenecarbonitrile
分子式: C6H6N2S
分子量: 138.19

名称と別名

138564-58-62-Amino-5-methyl-3-thiophenecarbonitrileDTXSID40351023EC 604-082-4RefChem:85281DTXCID403020902-amino-5-methylthiophene-3-carbonitrile2-Amino-3-cyano-5-methylthiophene3-Thiophenecarbonitrile, 2-amino-5-methyl-2-Amino-5-methyl-thiophene-3-carbonitrileMFCD016260552-amino-5-methyl thiophene-3-carbonitrile

名称をさらに表示

2-アミノ-3-シアノ-5-メチルチオフェン2-アミノ-5-メチル-3-チオフェンカルボニトリル2-アミノ-5-メチルチオフェン-3-カルボニトリル2-Amino-5-mAKOS MSC-0403TIMTEC-BB SBB0000752-Amino-5-methyl-3-tOlanzapine Impurity 7Olanzapine Impurity 1Olanzapine Impurity 13Olanzapine impurity SAOlanzapine impurity BNB

2-amino-5-methylthiophene3-carbonitrile3-Thiophenecarbonitrile, 2-amino-5-methyl-; 2-Amino-5-methyl-3-thiophenecarbonitrile; 2-Amino-3-cyano-5-methylthiopheneVK4FNV7HCGSCHEMBL474156orb1226390orb1308796YGXADLPRHBRTPG-UHFFFAOYSA-NSBB000075

データベース識別子

CAS: 138564-58-6
PubChem CID: 689056
DTXSID: DTXSID40351023
UNII: VK4FNV7HCG
EC Number: 604-082-4
Nikkaji: J3.132.144A

物性

構造計算による物性

XLogP: 1.9
極性表面積: 78.1 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: 148

物理化学的性質

融点: 101 · 101-103°C
沸点: 318.5 · 318.5±42.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 0.16 · 0.16±0.10(Predicted)
色: Light yellow to Brown
InChI: InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3
InChIKey: YGXADLPRHBRTPG-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=CC=1C#N
CAS データベース: 138564 · 138564-58-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.