Basic information
- CAS
1338436-16-0- Standard SMILES
CCCCN1Cc2cc(N)ccc2C1=O- InChIKey
HQCXEJCRNPPLQB-UHFFFAOYSA-N- Molecular formula
- C12H16N2O
- Average molar mass
- 204.27 g/mol
- Monoisotopic mass
- 204.12626314
Names & identifiers
- Preferred name
- 5-Amino-2-butyl-2,3-dihydro-1H-isoindol-1-one
- IUPAC
- 5-amino-2-butyl-3H-isoindol-1-one
Names & synonyms
1338436-16-05-AMINO-2-BUTYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE5-Amino-2-butylisoindolin-1-oneSCHEMBL2504791HQCXEJCRNPPLQB-UHFFFAOYSA-NDA-38042EN300-790947
Database identifiers
- CAS
1338436-16-0- PubChem CID
- 67432065
- EC Number
- 186-670-6
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 242
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]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Related reactions
6 records
Compound notes
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