CAS 76575-71-8 3-Amino-5-methyl-thiophene-2-carboxylic acid methyl ester (HCID 818952)

基本情報

CAS: 76575-71-8
標準SMILES: COC(=O)c1sc(C)cc1N
InChIKey: FVKMOPIFLCMZMI-UHFFFAOYSA-N
分子式: C7H9NO2S
平均分子量: 171.22 g/mol
単同位体質量: 171.0353997

名称と識別子

優先名称: 3-Amino-5-methyl-thiophene-2-carboxylic acid methyl ester
IUPAC: methyl 3-amino-5-methylthiophene-2-carboxylate
現地名: 3-アミノ-5-メチルチオフェン-2-カルボン酸メチル
英語名: Methyl 3-amino-5-methylthiophene-2-carboxylate
分子式: C7H9NO2S
分子量: 171.22

名称と別名

3-Amino-5-methyl-thiophene-2-carboxylic acid methyl esterRefChem:497422814-593-6methyl 3-amino-5-methylthiophene-2-carboxylate76575-71-8MFCD00130095Methyl 3-amino-5-methyl thiophene-2-carboxylate3-amino-5-methylthiophene-2-carboxylic acid methyl ester2-thiophenecarboxylic2-Thiophenecarboxylic acid, 3-amino-5-methyl-, methyl estermethyl 3-amino-5-methyl-thiophene-2-carboxylateSCHEMBL166726

名称をさらに表示

3-アミノ-5-メチルチオフェン-2-カルボン酸メチルMethyl 3-aMino-5-Methylthiophen-2-carboxylateMethyl 3-amino-5-methylthiophene-2-carboxylate 95+%3-AMINO-5-METHYLTHIOPHENE-2-CARBOXYLIC ACID, MET. ESTER5-Methyl-3-aMinothiophene-2-carboxylic acid Methyl esterMethyl 3-amino-5-methylthiophene-2-carboxylic acid ester3-Amino-5-methyl-2-thiophenecarboxylic acid methyl esterMethyl 3-Amino-5-methylthiophene-2-carboxylate, CAS 76575-71-8

DTXSID80356017FVKMOPIFLCMZMI-UHFFFAOYSA-NCS-D0235SBB088521AKOS006275447FM44126FS-2174PB15649

データベース識別子

CAS: 76575-71-8
PubChem CID: 818952
DTXSID: DTXSID80356017
EC Number: 814-593-6

物性

構造計算による物性

XLogP: 2.1
極性表面積: 80.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 84 · 84-85℃ (methanol )
沸点: 319.2 · 319.2±37.0 °C(Predicted)
比重(密度): 1.264 · 1.264±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 2.08 · 2.08±0.10(Predicted)
外見: 個体
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C7H9NO2S/c1-4-3-5(8)6(11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey: FVKMOPIFLCMZMI-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC(C)=CC=1N

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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 3 reports by companies from 3 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 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (100%)