1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
Basic information
- CAS
17507-05-0- Standard SMILES
O=C1Cc2ccccc2C(c2ccccc2)N1- InChIKey
IAOCKKZVKNCZPK-UHFFFAOYSA-N- Molecular formula
- C15H13NO
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.09971404
Names & identifiers
- Preferred name
- 1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
- IUPAC
- 1-phenyl-2,4-dihydro-1H-isoquinolin-3-one
- English name
- 1-phenyl-1,2-dihydroisoquinolin-3(4H)-one
- Molecular formula
- C15H13NO
- Molecular weight
- 223.27
Names & synonyms
1,4-Dihydro-1-phenyl-3(2H)-isoquinolinone1-phenyl-1,4-dihydroisoquinolin-3(2H)-oneRefChem:435492634-000-217507-05-01-Phenyl-1,2-dihydroisoquinolin-3(4H)-one1-phenyl-2,4-dihydro-1H-isoquinolin-3-oneMFCD000894501-Phenyl-1,2,3,4-tetrahydroisoquinolin-3-one3(2H)-Isoquinolinone, 1,4-dihydro-1-phenyl-MLS000107013SMR000111387
Show more names
1-Phenyl-1,2-dihydroisoquinolin-3(4H)
BRN 15323043(2H)-Isoquinolinone, 1,4-dihydro-4-phenyl-5-21-09-00065 (Beilstein Handbook Reference)ISOQUINOLIN-3-ONE, 1,2,3,4-TETRAHYDRO-1-PHENYL-Maybridge1_001962Opera_ID_1067Cambridge id 5489162Oprea1_585099
Database identifiers
- CAS
17507-05-0- PubChem CID
- 28576
- DTXSID
DTXSID20938619- ChEMBL
CHEMBL1902410- EC Number
- 634-000-2
- Nikkaji
- J41.128K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Melting point
- 164 · 164-165 °C
- Boiling point
- 444.4 · 444.4±44.0 °C(Predicted)
- Density
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- pka
- 15.63 · 15.63±0.40(Predicted)
- color
- Light Brown to Orange
- InChIKey
- IAOCKKZVKNCZPK-UHFFFAOYSA-N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses1,4-Dihydro-1-phenyl-3(2H)-isoquinolinone is used as a reagent in the synthesis of a series of 1-aryl-3-dimethylamino-1,4-dihydroisoquinolines which display anti-arthritic activity. Also used as a reagent in the synthesis of 1-aryl-1,4-dihydro-3(2H)-isoquinolinones which have potential antiserotoninergic activity.
Suppliers
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Compound notes
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