Piperonal Impurity 3

CAT: 1299-RM-P162903-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P162903-04Size:50 mg

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CAS Number

749145-17-3

Synonyms

1- (benzo[d][1,3]dioxol-5-yl) -4-methyl-2- (pyrrolidin-1-yl) pentan-1-one

Molecular Formula

C17H23NO3

Molecular Weight

289.38

Target Alternative Name

Piperonal

Chemical Information

Mdpihp

CAS Number	749145-17-3
PubChem CID	156588946
IUPAC Name	1-(1,3-benzodioxol-5-yl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one
Molecular Formula	C17H23NO3
Molecular Weight	289.4
XLogP	3.7
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	365

SMILES

CC(C)CC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3

InChI

InChI=1S/C17H23NO3/c1-12(2)9-14(18-7-3-4-8-18)17(19)13-5-6-15-16(10-13)21-11-20-15/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3

InChIKey

VRQRDQWKORSFMZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 749145-17-3

CID: 156588946

Formula: C17H23NO3

MW: 289.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	289.4
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	289.16779360
Monoisotopic Mass	289.16779360
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	365
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-P162905-01	Piperonal Impurity 5
RM-P162904-01	Piperonal Impurity 4
RM-P162902-01	Piperonal Nitroso Impurity 2
RM-T041408-01	Tadalafil Impurity H; Piperonal (controlled substance)
RM-G271003-01	Gc376 Impurity 3; Nirmatrelvir Impurity
RM-E192003-01	Escitalopram Impurity 3
RM-R210229-01	Rivaroxaban Impurity 3
RM-S091603-01	Siponimod Impurity 3
RM-M350003-01	Mexidol Impurity 3
RM-M181603-01	Meropenem Impurity 3

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