Basic information
- CAS
343618-27-9- Standard SMILES
COc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O- InChIKey
VACPJKGZPPGKRO-UHFFFAOYSA-N- Molecular formula
- C16H14N2O2S
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.07759887
Names & identifiers
- Preferred name
- 3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
- IUPAC
- 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
- English name
- 2-MERCAPTO-3-(2-METHOXYBENZYL)QUINAZOLIN-4(3H)-ONE
- Molecular formula
- C16H14N2O2S
- Molecular weight
- 298.36
Names & synonyms
3-[(2-methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one3-((2-methoxyphenyl)methyl)-2-sulfanyl-3,4-dihydroquinazolin-4-oneRefChem:488305976-337-02-mercapto-3-(2-methoxybenzyl)quinazolin-4(3H)-one343618-27-93-(2-methoxybenzyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-oneMLS001201096MFCD02650871SMR0005642033-[(2-Methoxyphenyl)methyl]-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
Show more names
2,3-Dihydro-3-[(2-methoxyphenyl)methyl]-2-thioxo-4(1H)-quinazolinone4(1H)-Quinazolinone, 2,3-dihydro-3-[(2-methoxyphenyl)methyl]-2-thioxo-
Oprea1_322589cid_866360CHEMBL1335174BDBM114420DTXSID101326252HMS2854O08STK464160STL080831
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 73.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 415
Experimental & physicochemical properties
Solubility0.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 465.3 · 465.3±47.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 11.14 · 11.14±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
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%)
Chemistry & industry
Suppliers4 total
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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