Baloxavir Marboxil Impurity 2

CAT: 1596-AR-B05935-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B05935-01Size:10 Units

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CAS Number

119736-16-2

Molecular Formula

C13H10O5

Molecular Weight

246.22

API Name

Baloxavir marboxil

Chemical Information

3-(Benzyloxy)-4-oxo-4h-pyran-2-carboxylic acid

CAS Number	119736-16-2
PubChem CID	21792546
IUPAC Name	4-oxo-3-phenylmethoxypyran-2-carboxylic acid
Molecular Formula	C13H10O5
Molecular Weight	246.21
XLogP	1.5
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	402

SMILES

C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O

InChI

InChI=1S/C13H10O5/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)

InChIKey

KJSJBKBZMGSIPT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119736-16-2

CID: 21792546

Formula: C13H10O5

MW: 246.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.21
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	246.05282342
Monoisotopic Mass	246.05282342
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	402
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
AR-B05938-01	Baloxavir Marboxil Impurity 7
AR-B05961-01	Baloxavir Marboxil Impurity 38
AR-B05969-01	Baloxavir Marboxil Impurity 46
AR-B05946-01	Baloxavir Marboxil Impurity 19
AR-B05973-01	Baloxavir Marboxil Impurity 50
AR-B05940-01	Baloxavir Marboxil Impurity 10
AR-B05968-01	Baloxavir Marboxil Impurity 45
AR-B05981-01	Baloxavir Marboxil Impurity 58
AR-B05978-01	Baloxavir Marboxil Impurity 55
AR-B05974-01	Baloxavir Marboxil Impurity 51

Catalog	Name
RM-B011511-01	Baloxavir Marboxil Impurity 11 (Baloxavir Marboxil Enantiomer)
RM-B011540-01	Baloxavir Marboxil Impurity 31
RM-B011539-01	Baloxavir Marboxil Impurity 30
RM-B011544-01	Baloxavir Marboxil Impurity 35
RM-B011620-01	Baloxavir Marboxil Impurity 110
RM-B011614-01	Baloxavir Marboxil Impurity 104
RM-B011608-01	Baloxavir Marboxil Impurity 98
RM-B011602-01	Baloxavir Marboxil Impurity 91
RM-B011636-01	Baloxavir Marboxil Impurity 122
RM-B011538-01	Baloxavir Marboxil Impurity 29