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ELF97 phosphate

CAT: 0607-C8501-10Size: 10 mgDry Ice: NoHazardous: No
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CAS Number
147394-94-3
Synonyms
ELFP
Molecular Formula
C14H9Cl2N2O5P
Molecular Weight
387.11
Storage Conditions
Store at -20°C

Chemical Information

Elf 97

2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone is an aryl phosphate, a member of quinazolines and a member of monochlorobenzenes. It has a role as a fluorochrome.

CAS Number147394-94-3
PubChem CID135424854
IUPAC Name[4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
Molecular FormulaC14H9Cl2N2O5P
Molecular Weight387.1
XLogP1.9
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity584
SMILES
C1=CC2=C(C=C1Cl)C(=O)NC(=N2)C3=C(C=CC(=C3)Cl)OP(=O)(O)O
InChI
InChI=1S/C14H9Cl2N2O5P/c15-7-1-3-11-9(5-7)14(19)18-13(17-11)10-6-8(16)2-4-12(10)23-24(20,21)22/h1-6H,(H,17,18,19)(H2,20,21,22)
InChIKey
IXZONVAEGFOVSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Elf 97
CAS: 147394-94-3
CID: 135424854
Formula: C14H9Cl2N2O5P
MW: 387.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.1
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass385.9626138
Monoisotopic Mass385.9626138
Topological Polar Surface Area108 Ų
Heavy Atom Count24
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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