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NHE3-IN-1

CAT: 0804-HY-100325-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100325-01Size:5 mg
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Description
NHE3-IN-1 is a sodium/proton exchanger type 3 (NHE-3) inhibitor extracted from patent WO 2011019784 A1.
CAS Number
632355-68-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Na+/H+ Exchanger (NHE)
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/NHE3-IN-1.html
Purity
98.05
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
CC1=CSC(Cl)=C1NC2=NC3=CC=CC=C3N2
Molecular Formula
C12H10ClN3S
Molecular Weight
263.75
Precautions
H302, H315, H319, H335
References & Citations
[1]WO2011019784A1
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Nhe3-IN-1
CAS Number632355-68-1
PubChem CID9861128
IUPAC NameN-(2-chloro-4-methylthiophen-3-yl)-1H-benzimidazol-2-amine
Molecular FormulaC12H10ClN3S
Molecular Weight263.75
XLogP4.4
Topological Polar Surface Area69
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity278
SMILES
CC1=CSC(=C1NC2=NC3=CC=CC=C3N2)Cl
InChI
InChI=1S/C12H10ClN3S/c1-7-6-17-11(13)10(7)16-12-14-8-4-2-3-5-9(8)15-12/h2-6H,1H3,(H2,14,15,16)
InChIKey
VCZHIOCRVCECIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nhe3-IN-1
CAS: 632355-68-1
CID: 9861128
Formula: C12H10ClN3S
MW: 263.75
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight263.75
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass263.0283962
Monoisotopic Mass263.0283962
Topological Polar Surface Area69 Ų
Heavy Atom Count17
Formal Charge0
Complexity278
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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