3-TERT-ブチルイソキサゾール-5-アミン

3-Tert-butyl-1,2-oxazol-5-amine

HCID 2095694

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59669-59-9
標準SMILES: CC(C)(C)c1cc(N)on1
InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N
分子式: C7H12N2O
平均分子量: 140.18 g/mol
単同位体質量: 140.09496301

名称と識別子

優先名称: 3-Tert-butyl-1,2-oxazol-5-amine
IUPAC: 3-tert-butyl-1,2-oxazol-5-amine
現地名: 3-TERT-ブチルイソキサゾール-5-アミン
英語名: 3-TERT-BUTYLISOXAZOL-5-AMINE
分子式: C7H12N2O
分子量: 140.18

名称と別名

3-tert-butyl-1,2-oxazol-5-amineRefChem:505333690-447-359669-59-93-tert-Butylisoxazol-5-amine3-(tert-Butyl)isoxazol-5-amine3-tert-Butylisoxazole-5-amine5-AMINO-3-TERT-BUTYLISOXAZOLE3-tert-Butyl-isoxazol-5-ylamineMFCD052666975-Isoxazolamine, 3-(1,1-dimethylethyl)-3-tert-Butylisoxazol-5-ylamine

名称をさらに表示

3-TERT-ブチルイソキサゾール-5-アミン5-AMINO-3-T-BUTYL ISOXAZOLE3-tert-Butyl-5-aminoisoxazole5-Amino-3-(tert-butyl)isoxazole3-tert-Butylisoxazol-5-amine ,97%

3-TERT-BUTYL-5-ISOXAZOLAMINE5-amino-3-(t-butyl)isoxazole5-amino-3-tert.-butyl-isoxazoleDTXSID60366513AKOS000116865PS-4070CS-0028753EN300-34185

データベース識別子

CAS: 59669-59-9
PubChem CID: 2095694
DTXSID: DTXSID60366513
ChEMBL: CHEMBL1904213
EC Number: 690-447-3
Nikkaji: J1.393.809A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 52.1 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: 1
重原子数: 10
形式電荷: 0
複雑度: 119

物理化学的性質

沸点: 248.1 · 248.1±28.0 °C(Predicted)
比重(密度): 1.042 · 1.042±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): -0.31 · -0.31±0.50(Predicted)
InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3
InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N
SMILES: O1C(N)=CC(C(C)(C)C)=N1
CAS データベース: 59669 · 59669-59-9

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 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.