(1-メチルエチル)尿素

Isopropylurea

HCID 12725

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 691-60-1
標準SMILES: CC(C)NC(N)=O
InChIKey: LZMATGARSSLFMQ-UHFFFAOYSA-N
分子式: C4H10N2O
平均分子量: 102.14 g/mol
単同位体質量: 102.07931295

名称と識別子

優先名称: Isopropylurea
IUPAC: propan-2-ylurea
現地名: (1-メチルエチル)尿素
英語名: Isopropylurea
分子式: C4H10N2O
分子量: 102.14

名称と別名

ISOPROPYLUREA1-Isopropylureapropan-2-ylureaUrea, (1-methylethyl)-N-IsopropylureaUrea, isopropyl-(1-Methylethyl)urean-(1-methylethyl)ureaUrea, N-(1-methylethyl)-EINECS 211-722-2NSC 14349BRN 1743048

名称をさらに表示

N-(1-メチルエチル)尿素1-イソプロピル尿素(1-メチルエチル)尿素イソプロピル尿素TB-2124isopropyl-urelsopropyl Urea1-propan-2-ylurea

3G2GT415DHAI3-52666NSC-14349UNII-3G2GT415DHDTXSID80610024-04-00-00521 (Beilstein Handbook Reference)RefChem:149868DTXCID3046455

データベース識別子

CAS: 691-60-1
PubChem CID: 12725
DTXSID: DTXSID8061002
UNII: 3G2GT415DH
EC Number: 211-722-2
Nikkaji: J206.004C

物性

構造計算による物性

XLogP: -0.2
極性表面積: 55.1 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 70

物理化学的性質

融点: 154.25 °C · 154.25°C
沸点: 191.46 °C · 191.46°C (rough estimate)
比重(密度): 1.0739 · 1.0739 (rough estimate)
屈折率: 1.4386 · 1.4386 (estimate)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 14.08 · 14.08±0.46(Predicted)
InChI: InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
InChIKey: LZMATGARSSLFMQ-UHFFFAOYSA-N
SMILES: N(C(C)C)C(N)=O
EPAの化学物質情報: Urea, (1-methylethyl)- (691-60-1)

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

tsca: TSCA listed
hs_code: 2924190090

化学と産業

用途と製造

General Manufacturing InformationUrea, N-(1-methylethyl)-: ACTIVE

応用分野

使用Isopropylurea, can be used in the synthesis of ymmetrical and unsymmetrical urea analogues having H+/K+-ATPase and anti-inflammatory activities in vitro.