1-(3-メチル-5-イソオキサゾリル)メタンアミン

(3-Methylisoxazol-5-yl)methanamine

HCID 16481072CAS 154016-55-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(CN)on1
InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N
分子式: C5H8N2O
平均分子量: 112.13 g/mol
単同位体質量: 112.06366288

名称と識別子

優先名称: (3-Methylisoxazol-5-yl)methanamine
IUPAC: (3-methyl-1,2-oxazol-5-yl)methanamine
現地名: 1-(3-メチル-5-イソオキサゾリル)メタンアミン
英語名: Benzyl-(3-methyl-isoxazol-5-ylmethyl)-amine
分子式: C5H8N2O
分子量: 112.13

名称と別名

(3-METHYLISOXAZOL-5-YL)METHANAMINERefChem:400431808-816-6154016-55-41-(3-METHYLISOXAZOL-5-YL)METHANAMINE(3-Methylisoxazol-5-yl)methylamine(3-methylisoxazol-5-ylmethyl)amine(3-methyl-1,2-oxazol-5-yl)methanamine5-Aminomethyl-3-methylisoxazoleMFCD067388585-ISOXAZOLEMETHANAMINE, 3-METHYL-C-(3-METHYL-ISOXAZOL-5-YL)-METHYLAMINE

名称をさらに表示

1-(3-メチル-5-イソオキサゾリル)メタンアミン5-アミノメチル-3-メチルイソキサゾールCompound Fr137761-(3-Methyl-5-isoxazolyl)methanamine5-(Aminomethyl)-3-methylisoxazole 97%

[(3-methylisoxazol-5-yl)methyl]amineSCHEMBL65836DTXSID70586129VCA18389STK256663SB33861(3-METHYL-5-ISOXAZOLYL)METHANAMINE1-(3-methyl-1,2-oxazol-5-yl)methanamine

データベース識別子

CAS: 154016-55-4
PubChem CID: 16481072
DTXSID: DTXSID70586129
ChEMBL: CHEMBL4577121
EC Number: 808-816-6

物性

構造計算による物性

XLogP: -0.3
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: 8
形式電荷: 0
複雑度: 76.8

物理化学的性質

沸点: 92 · 92-93 °C(Press: 3 Torr)
比重(密度): 0.979 g/cm3 · 0.9790 g/cm3
貯蔵温度: -20 °C · Storage temp. -20°C
酸解離定数(Pka): 7.95 · 7.95±0.29(Predicted)
外見: solid
InChI: 1S/C5H8N2O/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3
InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N
SMILES: NCC1=CC(C)=NO1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2934999090
risk_code: 25
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects