Avibactam sodium hydrate

CAT: 0127-BUP20431-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20431-01Size:1 mg

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CAS Number

1488090-21-6

Synonyms

NXL-104 hydrate

Purity

=98%

Smiles

C(NC1=CC=C(OC(F)(F)F)C=C1)(=O)C2=CC(=CN=C2)C=3C=CC=NC3

Chemical Information

Bcr-abl1-IN-1

CAS Number	1488090-21-6
PubChem CID	72201584
IUPAC Name	5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
Molecular Formula	C18H12F3N3O2
Molecular Weight	359.3
XLogP	3.4
Topological Polar Surface Area	64.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	467

SMILES

C1=CC(=CN=C1)C2=CC(=CN=C2)C(=O)NC3=CC=C(C=C3)OC(F)(F)F

InChI

InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-5-3-15(4-6-16)24-17(25)14-8-13(10-23-11-14)12-2-1-7-22-9-12/h1-11H,(H,24,25)

InChIKey

VGZOEYFNUDMUIX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1488090-21-6

CID: 72201584

Formula: C18H12F3N3O2

MW: 359.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.3
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	359.08816112
Monoisotopic Mass	359.08816112
Topological Polar Surface Area	64.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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BUP15114-01	Amfenac Sodium Hydrate
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OR1015012	Sodium Benzohydroxamate Hydrate
OR1015069-01	Sodium Trimethylacetate Hydrate

Catalog	Name
T60711-01	Avibactam sodium hydrate
HY-14879B-01	Avibactam (sodium hydrate)
HY-14879BR-01	Avibactam (sodium hydrate) (Standard)
T4201-01	Avibactam sodium
HY-14879A-01	Avibactam (sodium)