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ZnAF-2F

CAT: 0013-GTR19245362-03Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19245362-03Size:250 mg
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Description
ZnAF-2F is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
443302-09-8
Smiles
O=C1OC2 (C3=C (OC4=C2C=C (F) C (O) =C4) C=C (O) C (F) =C3) C5=C1C=CC (NCCN (CC6=NC=CC=C6) CC7=NC=CC=C7) =C5
Molecular Formula
C34H26F2N4O5
Molecular Weight
608.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CAS Number443302-09-8
PubChem CID16218748
IUPAC Name4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Molecular FormulaC34H26F2N4O5
Molecular Weight608.6
XLogP1.5
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1170
SMILES
C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C(=O)O)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)CC6=CC=CC=N6
InChI
InChI=1S/C34H26F2N4O5/c35-27-14-25-31(16-29(27)41)45-32-17-30(42)28(36)15-26(32)33(25)24-13-20(7-8-23(24)34(43)44)39-11-12-40(18-21-5-1-3-9-37-21)19-22-6-2-4-10-38-22/h1-10,13-17,39,41H,11-12,18-19H2,(H,43,44)
InChIKey
HPADXJLXFKDPBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CAS: 443302-09-8
CID: 16218748
Formula: C34H26F2N4O5
MW: 608.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.6
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass608.18712627
Monoisotopic Mass608.18712627
Topological Polar Surface Area125 Ų
Heavy Atom Count45
Formal Charge0
Complexity1170
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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