Baloxavir Marboxil Impurity 5

CAT: 1596-AR-B05937-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B05937-01Size:10 Units

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CAS Number

1820001-72-6

Molecular Formula

C14H11FOS

Molecular Weight

246.30

API Name

Baloxavir marboxil

Chemical Information

7-Fluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol

CAS Number	1820001-72-6
PubChem CID	137319753
IUPAC Name	7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
Molecular Formula	C14H11FOS
Molecular Weight	246.30
XLogP	2.9
Topological Polar Surface Area	45.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	273

SMILES

C1C2=C(C=CC=C2F)C(C3=CC=CC=C3S1)O

InChI

InChI=1S/C14H11FOS/c15-12-6-3-5-9-11(12)8-17-13-7-2-1-4-10(13)14(9)16/h1-7,14,16H,8H2

InChIKey

VGDNIFFFGHJGRF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1820001-72-6

CID: 137319753

Formula: C14H11FOS

MW: 246.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.30
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	246.05146431
Monoisotopic Mass	246.05146431
Topological Polar Surface Area	45.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	273
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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-B05935-01	Baloxavir Marboxil Impurity 2
AR-B05968-01	Baloxavir Marboxil Impurity 45
AR-B05981-01	Baloxavir Marboxil Impurity 58
AR-B05978-01	Baloxavir Marboxil Impurity 55

Catalog	Name
RM-B011511-01	Baloxavir Marboxil Impurity 11 (Baloxavir Marboxil Enantiomer)
RM-B011538-01	Baloxavir Marboxil Impurity 29
RM-B011527-01	Baloxavir Marboxil Impurity 18
RM-B011562-01	Baloxavir Marboxil Impurity 52
RM-B011561-01	Baloxavir Marboxil Impurity 51
RM-B011546-01	Baloxavir Marboxil Impurity 37
RM-B011548-01	Baloxavir Marboxil Impurity 39
RM-B011547-01	Baloxavir Marboxil Impurity 38
RM-B011512-01	Baloxavir Marboxil Impurity 12
RM-B011540-01	Baloxavir Marboxil Impurity 31