1-(4-Fluorobenzyl)-2-(methylamino)quinazolin-4(1H)-one
Basic information
- CAS
57513-50-5- Standard SMILES
CNc1nc(=O)c2ccccc2n1Cc1ccc(F)cc1- InChIKey
CZXKDQBTLOMDAN-UHFFFAOYSA-N- Molecular formula
- C16H14FN3O
- Average molar mass
- 283.3 g/mol
- Monoisotopic mass
- 283.11209024
Names & identifiers
- Preferred name
- 1-(4-Fluorobenzyl)-2-(methylamino)quinazolin-4(1H)-one
- IUPAC
- 1-[(4-fluorophenyl)methyl]-2-(methylamino)quinazolin-4-one
- English name
- 1,4-Dihydro-1-(4-fluorobenzyl)-2-methylamino-4-quinazolinone
- Molecular formula
- C16H14FN3O
- Molecular weight
- 283.3
Names & synonyms
1-(4-Fluorobenzyl)-2-(methylamino)quinazolin-4(1H)-one57513-50-51-[(4-fluorophenyl)methyl]-2-(methylamino)-1,4-dihydroquinazolin-4-one1-(4-fluorobenzyl)-2-(methylamino)-4(1H)-quinazolinoneSCHEMBL11846278CZXKDQBTLOMDAN-UHFFFAOYSA-NAKOS0243240321-(4'-fluorobenzyl)-2-methylamino-quinazolin-4(1H)-one1,4-Dihydro-1-(4-fluorobenzyl)-2-methylamino-4-quinazolinone4(1H)-Quinazolinone, 1-[(4-fluorophenyl)methyl]-2-(methylamino)-1,4-DIHYDRO-1-(P-FLUOROBENZYL)-2-METHYLAMINO-4(4H)-QUINAZOLINONE
Database identifiers
- CAS
57513-50-5- PubChem CID
- 4090784
- EC Number
- 118-586-2
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Melting point
- 253 · 253-256 °C(Solv: methanol (67-56-1))
- Boiling point
- 444.1 · 444.1±47.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 3.94 · 3.94±0.20(Predicted)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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. 3 (100%)
Suppliers
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Related reactions
2 records
Compound notes
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