O-メチルイソ尿素·硫酸

Carbamimidic acid, methyl ester, sulfate (1:1)

HCID 169039

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 24285-39-0
標準SMILES: COC(=N)N.O=S(=O)(O)O
InChIKey: MDFRYRPNRLLJHT-UHFFFAOYSA-N
分子式: C2H6N2O.H2O4S
平均分子量: 172.16 g/mol
単同位体質量: 172.01539236

名称と識別子

優先名称: Carbamimidic acid, methyl ester, sulfate (1:1)
IUPAC: methyl carbamimidate;sulfuric acid
現地名: O-メチルイソ尿素·硫酸
英語名: O-METHYLISOUREA SULFATE
分子式: C2H8N2O5S
分子量: 172.16

名称と別名

29427-58-5Carbamimidic acid, methyl ester, sulfate (1:1)o-Methylisourea hydrogen sulfateO-Methylisourea hydrogen.sulphateEINECS 249-622-6DTXSID1067467RefChem:574063DTXCID1037987249-622-6Methyl carbamimidate sulfateO-METHYLISOUREA SULFATE24285-39-0

名称をさらに表示

O-メチルイソ尿素·硫酸O-メチルイソ尿素·硫酸塩カルバミミド酸メチル·硫酸一硫酸O-メチルイソ尿素O-メチルイソ尿素・硫酸カルバミミド酸メチル・硫酸O-メチルイソ尿素・硫酸塩OMIHSisourea suLOMI HYDROGEN SULFATEO-Methylisourea bisulfateO-METHYLISOUREA SULFATE SALTo-Methylisourea sulfate ,99%

2-Methylpseudourea sulfatemethyl carbamimidate;sulfuric acidMFCD00013132C2H8N2O5S[amino(methoxy)methylidene]azanium;hydrogen sulfate2-Methylisourea sulphate2-Methylpseudourea monosulfate (1:1)2-methylisoureasulphate

データベース識別子

CAS: 24285-39-0、29427-58-5、52328-05-9
PubChem CID: 169039
DTXSID: DTXSID1067467
EC Number: 246-120-9、249-622-6

物性

構造計算による物性

極性表面積: 142 Å²
水素結合供与体数: 4
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 124

物理化学的性質

融点: 118 · 118-120 °C (lit.)
貯蔵温度: Inert atmosphere,Room Temperature
BRN: 3722928 · 3722928
InChI: InChI=1S/C2H6N2O.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)
InChIKey: MDFRYRPNRLLJHT-UHFFFAOYSA-N
SMILES: S(=O)(O)(O)=O.C(=N)(N)OC
CAS データベース: 29427 · 29427-58-5(CAS DataBase Reference)
EPAの化学物質情報: Carbamimidic acid, methyl ester, sulfate (1:1) (29427-58-5)

化学的性質

化学的特性White or off-white solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Carbamimidic acid, methyl ester, sulfate (1:1)

Carbamimidic acid, methyl ester, sulfate (1:1): Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29252900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationCarbamimidic acid, methyl ester, sulfate (1:1): ACTIVE

応用分野

用途有機合成原料。

調製方法

純化方法Recrystallise the salt from MeOH/Et2O (327g of salt dissolved in 1L of MeOH and 2.5L of Et2O is added) [Fearing & Fox J Am Chem Soc 76 4382 1954 ]. The picrate has m 192o [Odo et al. J Org Chem 23 1319 1958]. [Beilstein 3 IV 143.]