5-Methoxyindoleacetic acid (HCID 18986)

名称と識別子

優先名称: 5-Methoxyindoleacetic acid
IUPAC: 2-(5-methoxy-1H-indol-3-yl)acetic acid
現地名: 5-メトキシインドール-3-酢酸
英語名: 5-Methoxyindole-3-acetic acid
分子式: C11H11NO3
分子量: 205.21

名称と別名

5-Methoxyindole-3-acetic acid3471-31-62-(5-methoxy-1H-indol-3-yl)acetic acid5-Methoxyindoleacetic acidMethoxyindoleacetic acidMSN7CK6ETHDTXSID70188268CHEBI:28281RefChem:536732DTXCID00110759222-438-35-Methoxy-3-indoleacetic acid

名称をさらに表示

5-メトキシインドール-3-酢酸5-メトキシ-1H-インドール-3-酢酸メトキシインドール酢酸5-メトキシインドール酢酸5-メトキシインドール-3-酢酸, 98+%5-メトキシ-3-インドール酢酸2-(5-メトキシ-1H-インドール-3-イル)酢酸5-MeO-IAA5-methoxyindoleaceticacid2-(5-Methoxy-3-indolyl)acetic acid5-Methoxy-IAATIMTEC-BB SBB003497RARECHEM AL BO 14665-Mehtoxyindoleacetic acid5-Methoxy-3-indolaceticacid5-methoxy-indole-3-aceticaci5-Methoxyindol-3-ylessigsure

5-Methoxyindoleacetate5-Methoxyindol-3-ylacetic acidMFCD000056381H-Indole-3-acetic acid, 5-methoxy-(5-Methoxy-1H-indol-3-yl)acetic acid5-Methoxyindole-3-aceticacidINDOLE-3-ACETIC ACID, 5-METHOXY-UNII-MSN7CK6ETH

データベース識別子

CAS: 3471-31-6
PubChem CID: 18986
DTXSID: DTXSID70188268
ChEMBL: CHEMBL85433
ChEBI: CHEBI:28281
UNII: MSN7CK6ETH
EC Number: 222-438-3
Nikkaji: J139.625K

物性

構造計算による物性

XLogP: 1.4
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: 3
重原子数: 15
形式電荷: 0
複雑度: 244

実験および物理化学的性質

Physical DescriptionSolid

Collision Cross Section144 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点: 145 · 145-148 °C (dec.)(lit.)
沸点: 343.88 °C · 343.88°C (rough estimate)
比重(密度): 1.2235 · 1.2235 (rough estimate)
屈折率: 1.513 · 1.5130 (estimate)
貯蔵温度: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 結晶性
酸解離定数(Pka): 4.52 · 4.52±0.30(Predicted)
色: 薄黄色から黄褐色
水溶解度: 不溶性
BRN: 187161 · 187161
InChI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C(CC(O)=O)=C1
CAS データベース: 3471 · 3471-31-6(CAS DataBase Reference)

化学的性質

化学的特性OFF-WHITE TO SLIGHTLY BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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 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.