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DPC 961

CAT: 0572-TRC-D585800-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D585800-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
214287-88-4
Synonyms
DPC 961; (S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydro-2(1H)-quinazolinone; (S)-DPC 961; DMP 961;
Hazard Statement
No Data Available
Smiles
FC(F)(F)[C@]1(NC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
Molecular Formula
C14H10ClF3N2O
Molecular Weight
314.69
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dpc 961
CAS Number214287-88-4
PubChem CID474120
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Molecular FormulaC14H10ClF3N2O
Molecular Weight314.69
XLogP3.4
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity519
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1
InChIKey
JJWJSIAJLBEMEN-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Dpc 961
CAS: 214287-88-4
CID: 474120
Formula: C14H10ClF3N2O
MW: 314.69
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.69
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass314.0433751
Monoisotopic Mass314.0433751
Topological Polar Surface Area41.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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