5,6,7-Trimethoxy-1H-indole-2-carboxylic acid

HCID 821052

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 128781-07-7
Standard SMILES: COc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC
InChIKey: JZMUJQGIASARGH-UHFFFAOYSA-N
Molecular formula: C12H13NO5
Average molar mass: 251.23 g/mol
Monoisotopic mass: 251.07937252

Names & identifiers

Preferred name: 5,6,7-Trimethoxy-1H-indole-2-carboxylic acid
IUPAC: 5,6,7-trimethoxy-1H-indole-2-carboxylic acid
English name: 5,6,7-TRIMETHOXY-1H-INDOLE-2-CARBOXYLIC ACID
Molecular formula: C12H13NO5
Molecular weight: 251.24

Names & synonyms

5,6,7-Trimethoxy-1H-indole-2-carboxylic acid128781-07-7DTXSID40356275RefChem:527938DTXCID50307334821-789-51H-Indole-2-carboxylic acid, 5,6,7-trimethoxy-MFCD02664478Opera_ID_12235,6,7-trimethoxyindole-2-carboxylic acidMLS000067352SCHEMBL1771123

Show more names

AKOS JY2082680

HMS2485M24AKOS000505603SB14716SMR000124840CS-0050730EN300-15086F11821SR-01000368635

Database identifiers

CAS: 128781-07-7
PubChem CID: 821052
DTXSID: DTXSID40356275
ChEMBL: CHEMBL1346897
EC Number: 821-789-5
Nikkaji: J329.586I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 80.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 311

Physicochemical properties

storage temp.: 2 · Storage temp. 2-8°C
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501