CAS 103260-65-7 4-Methoxy-1H-indole-2-carboxylic acid (HCID 907248)

基本情報

CAS: 103260-65-7
標準SMILES: COc1cccc2[nH]c(C(=O)O)cc12
InChIKey: ZZAVIQXQBBOHBB-UHFFFAOYSA-N
分子式: C10H9NO3
平均分子量: 191.18 g/mol
単同位体質量: 191.05824315

名称と識別子

優先名称: 4-Methoxy-1H-indole-2-carboxylic acid
IUPAC: 4-methoxy-1H-indole-2-carboxylic acid
現地名: 4-メトキシインドール-2-カルボン酸, 97+%
英語名: 4-Methoxy-1H-indole-2-carboxylic acid
分子式: C10H9NO3
分子量: 191.18

名称と別名

103260-65-74-Methoxy-1H-indole-2-carboxylic acidDTXSID10358640RefChem:293739DTXCID90309695676-162-74-methoxyindole-2-carboxylic acid4-Methoxy-indole-2-carboxylic acidMFCD026644584-methoxy-2-indolecarboxylic acidF2137-00084-Methoxyindole-2carboxylic acid

名称をさらに表示

4-メトキシインドール-2-カルボン酸, 97+%4-メトキシ-1H-インドール-2-カルボン酸AKOS JY2082663IFLAB-BB F2137-00084-Methoxyindole-2-CarboxylicAcid99%4-Methoxy-1H-indol-2-carboxylic acid4-Methoxyindole-2-carboxylic acid, 97+%4-methoxy-1H-indole-2-carboxylic acid - [M71775]

1H-Indole-2-carboxylic acid, 4-methoxy-Oprea1_296432SCHEMBL913914SCHEMBL29414307SMSSF-0045405SBB013568STK723957AKOS000275113

データベース識別子

CAS: 103260-65-7
PubChem CID: 907248
DTXSID: DTXSID10358640
EC Number: 676-162-7

物性

構造計算による物性

XLogP: 1.9
極性表面積: 62.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 231

物理化学的性質

融点: 234 · 234-235 °C
沸点: 447.6 · 447.6±25.0 °C(Predicted)
比重(密度): 1.381 · 1.381±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: solid
酸解離定数(Pka): 4.52 · 4.52±0.30(Predicted)
色: Yellow
InChI: InChI=1S/C10H9NO3/c1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: ZZAVIQXQBBOHBB-UHFFFAOYSA-N
SMILES: N1C2=C(C(OC)=CC=C2)C=C1C(O)=O
CAS データベース: 103260 · 103260-65-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): 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 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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野

使用4-Methoxy-1H-indole-2-carboxylic acid can be used as a precursor to prepare 4-methoxy-1H-indole-2-carboxamide via treatment with thionyl chloride in dry tetrahydrofuran, followed by reaction with ammonia[6].