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BF 544

CAT: 0926-EGC50635-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-EGC50635-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1404506-35-9
Smiles
CC (C) (CN1C2=NN=C (C (=C2C (=N1) C3=CC=CC=C3) Cl) C4=CC=CC=C4) O
Molecular Formula
C21H19ClN4O
Molecular Weight
378.9 g/mol
Controlled
No

Chemical Information

BF-844
CAS Number1404506-35-9
PubChem CID66576257
IUPAC Name1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
Molecular FormulaC21H19ClN4O
Molecular Weight378.9
XLogP3.6
Topological Polar Surface Area63.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity493
SMILES
CC(C)(CN1C2=NN=C(C(=C2C(=N1)C3=CC=CC=C3)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C21H19ClN4O/c1-21(2,27)13-26-20-16(18(25-26)14-9-5-3-6-10-14)17(22)19(23-24-20)15-11-7-4-8-12-15/h3-12,27H,13H2,1-2H3
InChIKey
TVNSCKMVODVWRS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BF-844
CAS: 1404506-35-9
CID: 66576257
Formula: C21H19ClN4O
MW: 378.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.9
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass378.1247389
Monoisotopic Mass378.1247389
Topological Polar Surface Area63.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity493
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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