Propyl nicotinate

CAT: 0804-HY-138118-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-138118-01Size:1 mg

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Description

Propyl nicotinate (Nicotinic acid propyl ester), the propyl ester of niacin, occurs in various animal and plant tissues, where it contributes to the formation of the coenzymes NAD and NADP.

CAS Number

7681-15-4

Product Name Alternative

Nicotinic acid propyl ester

UNSPSC

12352005

Hazard Statement

H302-H315-H319-H335

Target

Endogenous Metabolite

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease

Applications

Metabolism-protein/nucleotide metabolism

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/propyl-nicotinate.html

Smiles

O=C(C1=CC=CN=C1)OCCC

Molecular Formula

C9H11NO2

Molecular Weight

165.19

Precautions

P261-P280-P302+P352

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Propyl nicotinate

structure in Negwer, 5th ed, #1028

CAS Number	7681-15-4
PubChem CID	24331
IUPAC Name	propyl pyridine-3-carboxylate
Molecular Formula	C9H11NO2
Molecular Weight	165.19
XLogP	1.9
Topological Polar Surface Area	39.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	147

SMILES

CCCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C9H11NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3

InChIKey

CLAOCVVWIKGTOP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7681-15-4

CID: 24331

Formula: C9H11NO2

MW: 165.19

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	165.19
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	165.078978594
Monoisotopic Mass	165.078978594
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	147
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

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Propyl nicotinate

Chemical Information

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