(2,4,7-trimethyl-1H-indol-3-yl)acetic acid
Basic information
- CAS
5435-43-8- Standard SMILES
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)O- InChIKey
FOYXJMABOXFXKS-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Names & identifiers
- Preferred name
- (2,4,7-trimethyl-1H-indol-3-yl)acetic acid
- IUPAC
- 2-(2,4,7-trimethyl-1H-indol-3-yl)acetic acid
- English name
- (2,4,7-Trimethyl-1H-indol-3-yl)-acetic acid
- Molecular formula
- C13H15NO2
- Molecular weight
- 217.26
Names & synonyms
(2,4,7-trimethyl-1H-indol-3-yl)acetic acid5435-43-82-(2,4,7-trimethyl-1H-indol-3-yl)acetic acidNSC21434MFCD02664368NSC-21434(2,4,7-TRIMETHYL-1H-INDOL-3-YL)-ACETIC ACID2-(2,4,7-trimethylindol-3-yl)acetic acidNCIStruc1_000377NCIStruc2_000417CHEMBL1322207DTXSID80281375
Show more names
CHEMBRDG-BB 40062871H-Indole-3-acetic acid, 2,4,7-trimethyl-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanoic acid(2,4,7-trimethyl-1H-indol-3-yl)acetic acid(SALTDATA: FREE)
ALBB-007622NCI21434CCG-38029NCGC00013274SBB048932STK501135AKOS000505705NCGC00013274-02
Database identifiers
- CAS
5435-43-8- PubChem CID
- 228480
- DTXSID
DTXSID80281375- ChEMBL
CHEMBL1322207- EC Number
- 108-289-6
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- hazard_code
- Xn
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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