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AC55541

CAT: 0498-bs-60426C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-60426C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
916170-19-9
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
DMSO: ≥ 51 mg/mL
Smiles
C/C(=N\NC(=O)C(NC(=O)C1C=CC=CC=1)C1=NNC(=O)C2=CC=CC=C21)/C1=CC(Br)=CC=C1
Molecular Formula
C25 H20 Br N5 O3
Molecular Weight
518.36
InChI
InChI=1S/C25H20BrN5O3/c1-15 (17-10-7-11-18 (26) 14-17) 28-31-25 (34) 22 (27-23 (32) 16-8-3-2-4-9-16) 21-19-12-5-6-13-20 (19) 24 (33) 30-29-21/h2-14,22H,1H3, (H,27,32) (H,30,33) (H,31,34) /b28-15+
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power

Chemical Information

AC-55541

AC-55541 is an organic molecular entity.

CAS Number916170-19-9
PubChem CID9589606
IUPAC NameN-[2-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
Molecular FormulaC25H20BrN5O3
Molecular Weight518.4
XLogP4.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity838
SMILES
C/C(=N\NC(=O)C(C1=NNC(=O)C2=CC=CC=C21)NC(=O)C3=CC=CC=C3)/C4=CC(=CC=C4)Br
InChI
InChI=1S/C25H20BrN5O3/c1-15(17-10-7-11-18(26)14-17)28-31-25(34)22(27-23(32)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(33)30-29-21/h2-14,22H,1H3,(H,27,32)(H,30,33)(H,31,34)/b28-15+
InChIKey
UCUHFWIFSHROPY-RWPZCVJISA-N
Chemical Structure
2D Structure
2D structure of AC-55541
CAS: 916170-19-9
CID: 9589606
Formula: C25H20BrN5O3
MW: 518.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.4
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass517.07495
Monoisotopic Mass517.07495
Topological Polar Surface Area112 Ų
Heavy Atom Count34
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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