Basic information
- CAS
1688-87-5- Standard SMILES
COc1ccc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)cc1- InChIKey
HJTLKTBWMVAVFP-UHFFFAOYSA-N- Molecular formula
- C22H18N2O2S
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.10889899
Names & identifiers
- Preferred name
- 2-(Benzylthio)-3-(4-methoxyphenyl)-4(3H)-quinazolinone
- IUPAC
- 2-benzylsulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
- English name
- SALOR-INT L464201-1EA
- Molecular formula
- C22H18N2O2S
- Molecular weight
- 374.46
Names & synonyms
1688-87-5RefChem:4598122-(benzylthio)-3-(4-methoxyphenyl)-4(3h)-quinazolinone656-283-12-(benzylsulfanyl)-3-(4-methoxyphenyl)-4(3H)-quinazolinone2-(Benzylthio)-3-(4-methoxyphenyl)quinazolin-4(3H)-one2-(benzylsulfanyl)-3-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one2-benzylsulfanyl-3-(4-methoxyphenyl)quinazolin-4-oneCambridge id 5727899Oprea1_474454Oprea1_750654STK060903
Show more names
SALOR-INT L464201-1EA4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-[(phenylmethyl)thio]-
AKOS000547537AB00094837-01AJ-292/370950162-(benzylsulfanyl)-3-(4-methoxyphenyl)quinazolin-4(3H)-one
Database identifiers
- CAS
1688-87-5- PubChem CID
- 2865005
- EC Number
- 656-283-1
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 569.8 · 569.8±60.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 0.03 · 0.03±0.20(Predicted)
- Hazard statements
- 413 · H413
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Chemistry & industry
Suppliers5 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SPECS[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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