Ethyl 2-methyl-3-indoleacetate

HCID 324307
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Basic information

CAS
21909-49-9
Standard SMILES
CCOC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey
SLEXJGHKKHQSDC-UHFFFAOYSA-N
Molecular formula
C13H15NO2
Average molar mass
217.26 g/mol
Monoisotopic mass
217.11027872

Names & identifiers

Preferred name
Ethyl 2-methyl-3-indoleacetate
IUPAC
ethyl 2-(2-methyl-1H-indol-3-yl)acetate
English name
Ethyl 2-methyl-3-indoleacetate
Molecular formula
C13H15NO2
Molecular weight
217.26

Names & synonyms

Ethyl 2-methyl-3-indoleacetateDTXSID20314853RefChem:594464DTXCID60265976621-912-021909-49-9ethyl 2-(2-methyl-1H-indol-3-yl)acetateMFCD02093647Ethyl 2-Methyl-1H-indole-3-acetate1H-Indole-3-aceticacid, 2-methyl-, ethyl esterEthyl 2-methylindole-3-acetate1H-Indole-3-aceticacid,2-methyl-,ethyl ester
Show more names
Ethyl 2-methylindoleacetateEthyl 2-methyl-3-indoleacetate 98%2-(2-methyl-2-indolyl)acetic acid ethyl ester1H-Indole-3-acetic acid, 2-Methyl-, ethyl ester
E75819NSC 289352(2-MethylNSC289352ethyl (2-methyl-1H-indol-3-yl)acetateSCHEMBL1165573SCHEMBL27490601SCHEMBL31487317

Database identifiers

CAS
21909-49-9
PubChem CID
324307
DTXSID
DTXSID20314853
EC Number
621-912-0
Nikkaji
J888.201K

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
42.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
16

Physicochemical properties

Melting point
95 °C · 95 °C(Solv: ethyl ether (60-29-7))
Boiling point
195 · 195-196 °C/3.5 mmHg (lit.)
Density
1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.571(lit.)
Flash point
230 °F · >230 °F
pka
17.27 · 17.27±0.30(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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, 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 39 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Applications · 3 items

Uses• ;Reactant for preparation of hydroxamate derivatives as HDAC inhibitor with anticancer activity1• ;Reactant for stereoselective preparation of AG-041R, as a Potent Gastrin/CCK-B Receptor Antagonist2

UsesReactant for preparation of hydroxamate derivatives as HDAC inhibitor with anticancer activityReactant for stereoselective preparation of AG-041R, as a Potent Gastrin/CCK-B Receptor Antagonist

General DescriptionEthyl 2-methyl-3-indoleacetate, also known as ethyl 2-(2-methyl-1H-indol-3-yl)acetate, is a substituted 1H-indole.

Upstream & downstream products

Downstream products

Suppliers16 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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