2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid
Basic information
- CAS
432001-45-1- Standard SMILES
Cc1c(C=O)c2ccccc2n1CC(=O)O- InChIKey
SPDRKMLFDFIREG-UHFFFAOYSA-N- Molecular formula
- C12H11NO3
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.07389321
Names & identifiers
- Preferred name
- 2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid
- IUPAC
- 2-(3-formyl-2-methylindol-1-yl)acetic acid
- English name
- (3-Formyl-2-methyl-indol-1-yl)-acetic acid
- Molecular formula
- C12H11NO3
- Molecular weight
- 217.22
Names & synonyms
2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acidRefChem:455594863-152-4432001-45-1(3-Formyl-2-methyl-indol-1-yl)-acetic acid(3-FORMYL-2-METHYL-1H-INDOL-1-YL)ACETIC ACIDMFCD029091012-(3-formyl-2-methylindol-1-yl)acetic acidCHEMBL18974002-(3-Formyl-2-methyl-1-indolyl)acetic Acid2-(3-formyl-2-methyl-1H-indol-1-yl)aceticacid2-(3-formyl-2-methylindolyl)acetic acid
Show more names
1H-Indole-1-acetic acid, 3-formyl-2-methyl-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid(SALTDATA: FREE)
TIMTEC-BB SBB011350Cambridge id 6719620Oprea1_520900Oprea1_728574MLS000714339SCHEMBL23865499DTXSID70355579HMS2702H07
Database identifiers
- CAS
432001-45-1- PubChem CID
- 807121
- DTXSID
DTXSID70355579- ChEMBL
CHEMBL1897400- EC Number
- 863-152-4
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
Solubility>32.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xi,T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- 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]
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)
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
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 45
- hazard_class
- IRRITANT
- Hazard statements
- H335-H302-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses(3-Formyl-2-methyl-indol-1-yl)-acetic Acid is a reagent used in the preparation of heterocyclic compounds acting as tyrosine kinase modulators.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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