7-(Chloromethyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Basic information
- CAS
85811-56-9- Standard SMILES
O=c1cc(CCl)nc2scc(-c3ccccc3)n12- InChIKey
HWABSWUKDMJGDF-UHFFFAOYSA-N- Molecular formula
- C13H9ClN2OS
- Average molar mass
- 276.74 g/mol
- Monoisotopic mass
- 276.0124118
Names & identifiers
- Preferred name
- 7-(Chloromethyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
- IUPAC
- 7-(chloromethyl)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
- English name
- 7-Chloromethyl-3-phenyl-thiazolo[3,2-a]pyrimidin-5-one
- Molecular formula
- C13H9ClN2OS
- Molecular weight
- 276.74
Names & synonyms
85811-56-97-(chloromethyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-oneDTXSID303682667-(Chloromethyl)-3-phenyl-5H-(1,3)thiazolo(3,2-a)pyrimidin-5-oneRefChem:310160DTXCID80319304863-217-77-(Chloromethyl)-3-phenyl-5H-thiazolo[3,2-a]pyrimidin-5-one7-(chloromethyl)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-oneMFCD020596637-(Chloromethyl)-3-phenyl-5H-[1,3]thiazolo-[3,2-a]pyrimidin-5-one7-(chloromethyl)-3-phenyl-4-hydro-1,3-thiazolino[3,2-a]pyrimidin-5-one
Show more names
7-(chloromethyl)-3-phenyl-5-thiazolo[2,3-b]pyrimidinone7-(chloromethyl)-3-phenyl-thiazolo[2,3-b]pyrimidin-5-one5H-Thiazolo[3,2-a]pyrimidin-5-one, 7-(chloromethyl)-3-phenyl-7-(chloromethyl)-3-phenyl-[1,3]thiazolo[2,3-b]pyrimidin-5-one
5H-Thiazolo[3,2-a]pyrimidin-5-one,7-(chloromethyl)-3-phenyl-MLS000767001CHEMBL1498525SCHEMBL10996879HWABSWUKDMJGDF-UHFFFAOYSA-NHMS2772P14ALBB-002341SBB042851
Database identifiers
- CAS
85811-56-9- PubChem CID
- 2363746
- DTXSID
DTXSID30368266- ChEMBL
CHEMBL1498525- EC Number
- 863-217-7
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 464
Experimental & physicochemical properties
Solubility>41.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Light Brown to Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses7-(Chloromethyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one can be used as novel PKM2 activators.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
2 records
Compound notes
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