Basic information
- CAS
168897-22-1- Standard SMILES
Nc1ccc(CCC(=O)N2CCCC2)cc1- InChIKey
RPHIFDVKRFUWGW-UHFFFAOYSA-N- Molecular formula
- C13H18N2O
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.1419132
Names & identifiers
- Preferred name
- 3-(4-Aminophenyl)-1-(1-pyrrolidinyl)-1-propanone
- IUPAC
- 3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one
- English name
- TIMTEC-BB SBB011388
- Molecular formula
- C13H18N2O
- Molecular weight
- 218.29
Names & synonyms
168897-22-13-(4-Aminophenyl)-1-(1-pyrrolidinyl)-1-propanoneRefChem:2743523-(4-aminophenyl)-1-(pyrrolidin-1-yl)propan-1-one3-(4-aminophenyl)-1-pyrrolidin-1-ylpropan-1-oneMFCD02625688[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]aminePyrrolidine, 1-[3-(4-aminophenyl)-1-oxopropyl]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)aniline4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenylamine3-(4-aminophenyl)-1-pyrrolidinylpropan-1-oneCambridge id 7112722
Show more names
TIMTEC-BB SBB0113881-Propanone, 3-(4-aminophenyl)-1-(1-pyrrolidinyl)-
Oprea1_196764MLS001180689CHEMBL1409495SCHEMBL22851911DTXSID501236099HMS1700J18HMS2831P07ALBB-024779
Database identifiers
- CAS
168897-22-1- PubChem CID
- 847784
- DTXSID
DTXSID501236099- ChEMBL
CHEMBL1409495
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Experimental & physicochemical properties
Solubility>32.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 430.2 · 430.2±28.0 °C(Predicted)
- Density
- 1.145 · 1.145±0.06 g/cm3(Predicted)
- pka
- 4.79 · 4.79±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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, P317, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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