3-amino-5-methyl-1H-pyrazole-4-carbonitrile

HCID 227460

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1204294-67-6
標準SMILES: Cc1[nH]nc(N)c1C#N
InChIKey: CRRHJAMDQMQGKG-UHFFFAOYSA-N
分子式: C5H6N4
平均分子量: 122.13 g/mol
単同位体質量: 122.05924621

名称と識別子

優先名称: 3-amino-5-methyl-1H-pyrazole-4-carbonitrile
IUPAC: 3-amino-5-methyl-1H-pyrazole-4-carbonitrile
英語名: 3-amino-5-methyl-1H-pyrazole-4-carbonitrile
分子式: C5H6N4
分子量: 122.13

名称と別名

5-amino-3-methyl-1H-pyrazole-4-carbonitrile3-Amino-5-methyl-1H-pyrazole-4-carbonitrile1204294-67-6RefChem:497416692-277-5868-093-85453-07-63-Amino-4-cyano-5-methylpyrazole5-Amino-4-cyano-3-methylpyrazole1H-Pyrazole-4-carbonitrile, 3-amino-5-methyl-NSC19055NSC 19055

名称をさらに表示

1H-?Pyrazole-?4-?carbonitrile, 5-?amino-?3-?methyl-5-amino-3-methyl-4,5-dihydro-1H-pyrazole-4-carbonitrile

3-Imino-5-methyl-2,3-dihydro-1H-pyrazole-4-carbonitrileMFCD02020550NSC-190551H-pyrazole-4-carbonitrile, 5-amino-3-methyl-WPSCU5VMS7C25SCHEMBL163701SCHEMBL1923507

データベース識別子

CAS: 1204294-67-6、5453-07-6
PubChem CID: 227460
DTXSID: DTXSID10202937
UNII: CU5VMS7C25
EC Number: 692-277-5、868-093-8
Nikkaji: J2.447.160H、J379.489J

物性

構造計算による物性

XLogP: 0.5
極性表面積: 78.5 Å²
水素結合供与体数: 2
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: 146

物理化学的性質

沸点: 429.4 · 429.4±45.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
外見: solid
酸解離定数(Pka): 12.14 · 12.14±0.50(Predicted)
色: Beige

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302+H312+H332 (96.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (96.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (96.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (96.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 30 reports by companies from 3 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.