Ninerafaxstat trihydrochloride

CAT: 0127-BUP07678-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07678-01Size:5 mg

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CAS Number

2311824-72-1

Synonyms

Ninerafaxstat trihydrochloride (2254741-41-6 Free base)

Purity

=98%

Smiles

Cl.Cl.Cl.COc1ccc(CN2CCN(CCOC(=O)c3cccnc3)CC2)c(OC)c1OC

Chemical Information

Ninerafaxstat trihydrochloride

CAS Number	2311824-72-1
PubChem CID	155801579
IUPAC Name	2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl pyridine-3-carboxylate;trihydrochloride
Molecular Formula	C22H32Cl3N3O5
Molecular Weight	524.9
Topological Polar Surface Area	73.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	33
Formal Charge	0
Complexity	515

SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)CCOC(=O)C3=CN=CC=C3)OC)OC.Cl.Cl.Cl

InChI

InChI=1S/C22H29N3O5.3ClH/c1-27-19-7-6-18(20(28-2)21(19)29-3)16-25-11-9-24(10-12-25)13-14-30-22(26)17-5-4-8-23-15-17;;;/h4-8,15H,9-14,16H2,1-3H3;3*1H

InChIKey

XDBODYSZDLGFRQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2311824-72-1

CID: 155801579

Formula: C22H32Cl3N3O5

MW: 524.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	524.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	523.140754
Monoisotopic Mass	523.140754
Topological Polar Surface Area	73.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	515
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	4
Compound Is Canonicalized	Yes

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Catalog	Name
E1823-01	Ninerafaxstat trihydrochloride
HY-139577A-01	Ninerafaxstat (trihydrochloride)
T9768-01	Ninerafaxstat
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B1301-10	A 419259 trihydrochloride
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