Methyl-6-methoxy-2-indolecarboxylate

HCID 688173

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Basic information

CAS: 98081-83-5
Standard SMILES: COC(=O)c1cc2ccc(OC)cc2[nH]1
InChIKey: OPUUCOLVBDQWEY-UHFFFAOYSA-N
Molecular formula: C11H11NO3
Average molar mass: 205.21 g/mol
Monoisotopic mass: 205.07389321

Names & identifiers

Preferred name: Methyl-6-methoxy-2-indolecarboxylate
IUPAC: methyl 6-methoxy-1H-indole-2-carboxylate
English name: METHYL 6-METHOXY-1H-INDOLE-2-CARBOXYLATE
Molecular formula: C11H11NO3
Molecular weight: 205.21

Names & synonyms

Methyl-6-methoxy-2-indolecarboxylateRefChem:818473835-604-0methyl 6-methoxy-1H-indole-2-carboxylate98081-83-5Methyl 6-methoxy-2-indolecarboxylate6-methoxy-1H-indole-2-carboxylic acid methyl estermethyl 6-methoxyindole-2-carboxylateMFCD001343016-Methoxyindole-2-carboxylic acid methyl ester1H-Indole-2-carboxylic acid, 6-methoxy-, methyl esterMethyl 6-methoxy-indole-2-carboxylate

Show more names

AKOS JY20833176-Methoxy-2-indolecarboxylateMethyle6-methoxy-2-indolecarboxylate6-methoxy-3-methyl-1H-indole-2-carboxylateMETHYL 6-METHOXY-2-INDOLECARBOXYLATE, 99 %6-methoxyindole-2-carboxylate methyl ester

2-Methoxycarbonyl-6-methoxyindoleAKOS000123977BP-12482CS-0067142Methyl 6-(methyloxy)-1H-indole-2-carboxylateSCHEMBL216170F2158-0618orb3022787

Database identifiers

CAS: 98081-83-5
PubChem CID: 688173
DTXSID: DTXSID20350812
EC Number: 835-604-0
Nikkaji: J707.954K

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: 117 · 117-119 °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)
form: Powder
color: White to beige
InChI: InChI=1S/C11H11NO3/c1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8/h3-6,12H,1-2H3
InChIKey: OPUUCOLVBDQWEY-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(OC)=C2)C=C1C(OC)=O
CAS DataBase Reference: 98081 · 98081-83-5(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-P305+P351+P338
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339980 · 29339980
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

wgk: 3
hs_code: 29339980
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 6-methoxy-2-indolecarboxylate is suitable for use in the production of dyes by Escherichia coli expressing naphthalene dioxygenase (NDO) and toluene dioxygenase (TDO). It is also suitable for use in the production of dyes by Escherichia coli expressing multicomponent phenol hydroxylase (mPH) from Pseudomonas sp. strains KL33 and KL28.