3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid
Basic information
- CAS
2971-17-7- Standard SMILES
O=C(O)CCC1C(=O)Nc2ccccc21- InChIKey
BFQGSVVUAHHSFU-UHFFFAOYSA-N- Molecular formula
- C11H11NO3
- Average molar mass
- 205.21 g/mol
- Monoisotopic mass
- 205.07389321
Names & identifiers
- Preferred name
- 3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid
- IUPAC
- 3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
- English name
- AKOS BB-8817
- Molecular formula
- C11H11NO3
- Molecular weight
- 205.21
Names & synonyms
2971-17-73-(2-Oxo-2,3-dihydro-1H-indol-3-yl)propanoic acidRefChem:491288872-940-73-(2-Oxoindolin-3-yl)propanoic acid3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acidMFCD090359111H-Indole-3-propanoic acid, 2,3-dihydro-2-oxo-2,3-Dihydroindole-2-one, 3-propanoic acidAKOS BB-8817SCHEMBL5380593BFQGSVVUAHHSFU-UHFFFAOYSA-N
Show more names
BB_NC-18783-(2-Oxo-2,3-dihydro-1H-indol-3-yl)-propionic acid
ALBB-0158923-(2-Oxoindolin-3-yl)propanoicacidSTK8016023-(2-oxo-3-indolinyl)propanoic acidAKOS000506117AKOS0172593283-(2-ketoindolin-3-yl)propionic acidSB64834
Database identifiers
- CAS
2971-17-7- PubChem CID
- 589482
- EC Number
- 872-940-7
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 174 °C · 174 °C
- Boiling point
- 446 · 446.0±38.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- pka
- 4.55 · 4.55±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- 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 (50%): 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 2 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 (50%)
Safety data
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26
- hazard_class
- IRRITANT
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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