CAS 111258-23-2 methyl 4-methoxy-1H-indole-2-carboxylate (HCID 688172)

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Basic information

CAS: 111258-23-2
Standard SMILES: COC(=O)c1cc2c(OC)cccc2[nH]1
InChIKey: GLCZQTLCVLVFGV-UHFFFAOYSA-N
Molecular formula: C11H11NO3
Average molar mass: 205.21 g/mol
Monoisotopic mass: 205.07389321

Names & identifiers

Preferred name: methyl 4-methoxy-1H-indole-2-carboxylate
IUPAC: methyl 4-methoxy-1H-indole-2-carboxylate
English name: Methyl 4-methoxy-2-indolecarboxylate
Molecular formula: C11H11NO3
Molecular weight: 205.21

Names & synonyms

methyl 4-methoxy-1H-indole-2-carboxylate111258-23-2DTXSID60350811RefChem:355760DTXCID10301878Methyl 4-methoxy-2-indolecarboxylate4-Methoxy-1H-indole-2-carboxylic acid methyl estermethyl 4-methoxyindole-2-carboxylateMFCD001343001H-Indole-2-carboxylic acid, 4-methoxy-, methyl ester11258-23-4SCHEMBL217459

Show more names

Ethyl 4-Methoxy-1H-indole-2-carboxylateAKOS JY2083512Methyl 4-methoxy-2-indolecarboxylate 99%METHYL 4-METHOXY-2-INDOLECARBOXYLATE, 99 %4-METHOXYINDOLE-2-CARBOXYLIC ACID METHYL ESTER4-METHOXY-2-INDOLECARBOXYLIC ACID METHYL ESTER

STK776270CS-W0007994-Methyloxy-1H-indole-2-carboxylic acid methyl esterMethyl-4-methoxy-2-indolecarboxylateA2203FT-0642724A853990Oprea1_354943

Database identifiers

CAS: 111258-23-2
PubChem CID: 688172

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 51.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 140 · 140-142 °C(lit.)
Boiling point: 370.1 · 370.1±22.0 °C(Predicted)
Density: 1.253 · 1.253±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 15.2 · 15.20±0.30(Predicted)
Appearance: Light brown to yellow Solid
InChI: 1S/C11H11NO3/c1-14-10-5-3-4-8-7(10)6-9(12-8)11(13)15-2/h3-6,12H,1-2H3
InChIKey: GLCZQTLCVLVFGV-UHFFFAOYSA-N
SMILES: COC(=O)c1cc2c(OC)cccc2[nH]1
CAS DataBase Reference: 111258 · 111258-23-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 37 · 37/39-26
WGK Germany

Safety & regulation

Safety data

wgk: 3
hs_code: 29339980
risk_code: 36/38
hazard_code: Xi
safety_code: 37/39-26
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications · 3 items

Usesreactant in [3+2] annulation reactions 1 reactant in preparation of inhibitors of mammalian secreted phospholipases A2 2 reactant in Heck reactions 3 reactant in preparation of indole fatty alcohol derivatives 4 reactant in methylation reactions.

Usesreactant in [3+2] annulation reactionsreactant in preparation of inhibitors of mammalian secreted phospholipases A2reactant in Heck reactionsreactant in preparation of indole fatty alcohol derivativesreactant in methylation reactions

General DescriptionMethyl 4-methoxy-2-indolecarboxylate is an indole derivative.