Piperonal Impurity 5

CAT: 1299-RM-P162905-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P162905-02Size:100 mg

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CAS Number

146721-07-5

Synonyms

1- (benzo[d][1,3]dioxol-5-yl) -2-bromo-4-methylpentan-1-one

Molecular Formula

C13H15BrO3

Molecular Weight

299.16

Target Alternative Name

Piperonal

Chemical Information

Piperonal Impurity 5

CAS Number	146721-07-5
PubChem CID	178245893
IUPAC Name	1-(1,3-benzodioxol-5-yl)-2-bromo-4-methylpentan-1-one
Molecular Formula	C13H15BrO3
Molecular Weight	299.16
XLogP	3.9
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	280

SMILES

CC(C)CC(C(=O)C1=CC2=C(C=C1)OCO2)Br

InChI

InChI=1S/C13H15BrO3/c1-8(2)5-10(14)13(15)9-3-4-11-12(6-9)17-7-16-11/h3-4,6,8,10H,5,7H2,1-2H3

InChIKey

XQIFECLKNMSYFE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 146721-07-5

CID: 178245893

Formula: C13H15BrO3

MW: 299.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.16
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	298.02046
Monoisotopic Mass	298.02046
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	280
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
RM-P162904-01	Piperonal Impurity 4
RM-P162903-01	Piperonal Impurity 3
RM-P162902-01	Piperonal Nitroso Impurity 2
RM-T041408-01	Tadalafil Impurity H; Piperonal (controlled substance)
RM-G271005-01	Gc376 Impurity 5; Nirmatrelvir Impurity
RM-A331005-01	Azlocillinum Impurity 5
RM-F051505-01	Fenbufen Impurity 5
RM-O401911-01	Octreotide Impurity 5
RM-T081531-01	Theophylline Impurity 5
RM-S202705-01	Stiripentol Impurity 5

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