5,6-Dimethoxyindole

HCID 84431

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14430-23-0
Standard SMILES: COc1cc2cc[nH]c2cc1OC
InChIKey: QODBZRNBPUPLEZ-UHFFFAOYSA-N
Molecular formula: C10H11NO2
Average molar mass: 177.2 g/mol
Monoisotopic mass: 177.07897859

Overview

structure given in first source

Names & identifiers

Preferred name: 5,6-Dimethoxyindole
IUPAC: 5,6-dimethoxy-1H-indole
English name: 5,6-Dimethoxyindole
Molecular formula: C10H11NO2
Molecular weight: 177.2

Names & synonyms

5,6-Dimethoxyindole14430-23-05,6-Dimethoxy-1H-indoleSUC7PK4K57DTXSID40162671RefChem:101197DTXCID5085162238-402-51H-Indole, 5,6-dimethoxy-MFCD000056755,6-dimethoxyindolEINECS 238-402-5

Show more names

AKOS JY20834775,6-Dimethoxyindole,99%5,6-Dimethoxyindole 99%5,6-Dimethoxy-1H-indole99%5,6-Dimethoxy-1H-indole 99%5,6-dimethoxy-1H-indole - [D82930]

UNII-SUC7PK4K575,6-Dimethoxyindole, 99%SCHEMBL5773365,6-Dimethoxy-1H-indole #CHEMBL109606orb3031503SCHEMBL1091800SCHEMBL1748737

Database identifiers

CAS: 14430-23-0
PubChem CID: 84431
DTXSID: DTXSID40162671
ChEMBL: CHEMBL109606
UNII: SUC7PK4K57
EC Number: 238-402-5
Nikkaji: J217.011F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 34.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 154 · 154-157 °C (lit.)
Boiling point: 198 °C · 198°C 8mm
Density: 1.182 · 1.182±0.06 g/cm3(Predicted)
Flash point: 198 °C/8mm · 198°C/8mm
storage temp.: Sealed in dry,Room Temperature
pka: 16.93 · 16.93±0.30(Predicted)
form: Powder
color: Beige
Water Solubility: Insoluble in water.
λmax: 306 nm · 306nm(EtOH)(lit.)
BRN: 5683 · 5683
InChI: InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
InChIKey: QODBZRNBPUPLEZ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C(OC)=C2)C=C1
CAS DataBase Reference: 14430 · 14430-23-0(CAS DataBase Reference)
FDA UNII: 7 PK4K57 · SUC7PK4K57
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-P271-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 10 · 10
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29339900
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses5,6-Dimethoxyindole is an indole derivative as analgesic antiinflammatory. It was used in the synthesis of N-benzyl-N-cyclopropyl-5,6-dimethoxyindole-3-glyoxalamide.