(5-amino-1H-1,2,4-triazol-3-yl)methanol

HCID 222697CAS 27277-03-8

基本情報

標準SMILES: Nc1n[nH]c(CO)n1
InChIKey: WQWSMVWRGAFPJX-UHFFFAOYSA-N
分子式: C3H6N4O
平均分子量: 114.11 g/mol
単同位体質量: 114.05416083

名称と識別子

優先名称: (5-amino-1H-1,2,4-triazol-3-yl)methanol
IUPAC: (3-amino-1H-1,2,4-triazol-5-yl)methanol
英語名: (5-Amino-1H-[1,2,4]triazol-3-yl)-methanol
分子式: C3H6N4O
分子量: 114.11

名称と別名

(5-amino-1H-1,2,4-triazol-3-yl)methanolRefChem:403776803-426-227277-03-8(5-Amino-1H-[1,2,4]triazol-3-yl)-methanol(3-amino-1H-1,2,4-triazol-5-yl)methanolMFCD029331805-amino-1H-1,2,4-Triazole-3-methanol(5-amino-4H-1,2,4-triazol-3-yl)methanolF3412-0009(5-amino-1H-1,2,4-triazol-3-yl)methan-1-ol1h-1,2,4-triazole-3-methanol, 5-amino-

名称をさらに表示

SKL3943-aMino-5-hydroxyMethyl-s-triazole3-aMino-5-hydroxyMethyl-1,2,4-triazole(3-amino-3H-1,2,4-triazol-5-yl)methanol

NSC513582SCHEMBL1464442SCHEMBL1930807SCHEMBL2868195SCHEMBL2868201CHEMBL3546138DTXSID50950001SMSSF-0113500

データベース識別子

CAS: 27277-03-8、63870-39-3
PubChem CID: 222697
DTXSID: DTXSID50950001
ChEMBL: CHEMBL3546138
EC Number: 803-426-2
Nikkaji: J39.077A

物性

構造計算による物性

XLogP: -1.2
極性表面積: 87.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 77

物理化学的性質

沸点: 461.3 · 461.3±47.0 °C(Predicted)
比重(密度): 1.623 · 1.623±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 11.14 · 11.14±0.40(Predicted)

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 (100%): 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 39 reports by companies from 2 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.