Basic information
- CAS
18372-22-0- Standard SMILES
COC(=O)C(=O)c1c[nH]c2ccccc12- InChIKey
VFIJGAWYVXDYLK-UHFFFAOYSA-N- Molecular formula
- C11H9NO3
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.05824315
Overview
Methyl indolyl-3-glyoxylate has been reported in Rhopaloeides odorabile and Polyandrocarpa zorritensis with data available.
Names & identifiers
- Preferred name
- Methyl 3-indoleglyoxylate
- IUPAC
- methyl 2-(1H-indol-3-yl)-2-oxoacetate
- English name
- Methyl indolyl-3-glyoxylate
- Molecular formula
- C11H9NO3
- Molecular weight
- 203.19
Names & synonyms
18372-22-0Methyl 3-indoleglyoxylateDTXSID60343309RefChem:157497DTXCID80294389627-501-2methyl 2-(1H-indol-3-yl)-2-oxoacetateMethyl indolyl-3-glyoxylateMethyl 1H-indol-3-yl(oxo)acetateMFCD00047173Indole-3-glyoxylic acid methyl esterCCG-12090
Show more names
IGA-OMeMethyl Indol-3-GlyoxylateMethylindole-3-glyoxylateMethyl 3-indoleglyoxylate 98%METHYL (INDOL-3-YL)OXOACETATEINDOLE-3-GLYOXYLIC METHYL ESTERMethyl α-oxo-1H-indole-3-acetate
Methyl 1H-indol-3-yl(oxo)acetate #SB15034EU-00014231H-indole-3-acetic acid, alpha-oxo-, methyl esterIndole-3-glyoxylic2-(1H-indol-3-yl)-2-oxoacetic acid methyl esterMethyl 2-(3-Indolyl)-2-oxoacetatemethyl 2-(1H-indol-3-yl)-2-oxo-acetate
Database identifiers
- CAS
18372-22-0- PubChem CID
- 588944
- DTXSID
DTXSID60343309- EC Number
- 627-501-2
- Nikkaji
- J638.584B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 227 · 227-230 °C (lit.)
- Boiling point
- 383.2 · 383.2±15.0 °C(Predicted)
- Density
- 1.324 · 1.324±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetone, Methanol
- form
- Solid
- pka
- 14.54 · 14.54±0.30(Predicted)
- color
- Pale Yellow
- Stability
- Temperature Sensitive
- InChI
- InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3
- InChIKey
- VFIJGAWYVXDYLK-UHFFFAOYSA-N
- SMILES
- C12C=CC=CC=1NC=C2C(=O)C(=O)OC
- CAS DataBase Reference
- 18372 · 18372-22-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 2933.99 · 2933.99.8290
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933.99.8290
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for preparation of sotrastaurin analogs as protein kinase inhibitors 1 Reactant for synthesis of GSK-3 inhibitors 2 Reactant for Diels-Alder cycloaddition 3 Reactant for preparation of a Janus kinase 3 inhibitor 4 Reactant for synthesis of cephalandole alkaloids 5 Reactant for stereoselective preparation of COX-2 inhibitor as anticancer agent 6 Reactant for synthesis of cycloalkene indole carbazole alkaloids via ring-closing metathesis.
UsesMethyl Indolyl-3-glyoxylate (cas# 18372-22-0) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海美洛英特化学有限公司15821661757 · [email protected]
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Related reactions
38 records
Compound notes
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