5MPN

CAT: 0127-BUP22608-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP22608-06Size:200 mg

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CAS Number

47208-82-2

Synonyms

5-MPN

MDL Number

MFCD00089445

Purity

≥95%

Smiles

COc1cccc2c (NCCCCCO[N+] ([O-]) =O) ccnc12

Chemical Information

5-(n-(8-Methoxy-4-quinolyl)amino)pentyl nitrate

inhibits PFKFB4 protein; structure in first source

CAS Number	47208-82-2
PubChem CID	4060327
IUPAC Name	5-[(8-methoxyquinolin-4-yl)amino]pentyl nitrate
Molecular Formula	C15H19N3O4
Molecular Weight	305.33
XLogP	3.5
Topological Polar Surface Area	89.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	22
Formal Charge	0
Complexity	337

SMILES

COC1=CC=CC2=C(C=CN=C21)NCCCCCO[N+](=O)[O-]

InChI

InChI=1S/C15H19N3O4/c1-21-14-7-5-6-12-13(8-10-17-15(12)14)16-9-3-2-4-11-22-18(19)20/h5-8,10H,2-4,9,11H2,1H3,(H,16,17)

InChIKey

YBOILUNNGBGURC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 47208-82-2

CID: 4060327

Formula: C15H19N3O4

MW: 305.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	305.33
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	305.13755610
Monoisotopic Mass	305.13755610
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	337
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

Catalog	Name
BA8090-5	5MPN