Warfarin impurity

CAT: 1596-AR-W01017-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-W01017-01Size:10 Units

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CAS Number

55901-61-6

Synonyms

5-methyl-1-phenylhexa-1,4-dien-3-one

Molecular Formula

C13H14O

Molecular Weight

186.26

API Name

Warfarin

Chemical Information

(1E)-5-Methyl-1-phenyl-1,4-hexadien-3-one

CAS Number	55901-61-6
PubChem CID	13011389
IUPAC Name	(1E)-5-methyl-1-phenylhexa-1,4-dien-3-one
Molecular Formula	C13H14O
Molecular Weight	186.25
XLogP	3.5
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	238

SMILES

CC(=CC(=O)/C=C/C1=CC=CC=C1)C

InChI

InChI=1S/C13H14O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+

InChIKey

OGKKCSAGHUIPND-CMDGGOBGSA-N

Chemical Structure

2D Structure

CAS: 55901-61-6

CID: 13011389

Formula: C13H14O

MW: 186.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.25
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	186.104465066
Monoisotopic Mass	186.104465066
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-T-78763	Warfarin EP Impurity A
CS-O-31158	Warfarin Impurity C
CS-O-31157	Warfarin Impurity B
RM-W011823-01	Warfarin Sodium Impurity 23 ((S) -Warfarin)
RM-W011819-01	Warfarin Sodium Impurity 19
RM-W011821-01	Warfarin Sodium Impurity 21
RM-W011826-01	Warfarin Sodium Impurity 26
RM-W011839-01	Warfarin Sodium Impurity 39
RM-W011837-01	Warfarin Sodium Impurity 37
RM-W011833-01	Warfarin Sodium Impurity 33