CAS RN: 103346-16-3
3-IODOBENZYLGUANIDINIUM-SULFATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260528 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS103346-16-3
- Purity/Analytical Methods: >99.0%
103346-16-3 / 2-[(3-iodophenyl)methyl]guanidine;sulfuric acid
3-Iodobenzylguanidinium-sulfate | m-Iodobenzylguanidine sulfate | 3-Iodo-Benzyl-guanidinium-sulfate
Basic Information
CAS
103346-16-3
Multi CAS
Yes
Molecular Formula
C8H12IN3O4S
Molecular Weight
373.170000
Exact Mass
372.959320
SMILES
C1=CC(=CC(=C1)I)CN=C(N)N.OS(=O)(=O)O
InChI
InChI=1S/C8H10IN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
NMHJRGCKGFRFAQ-UHFFFAOYSA-N
Synonyms
3-Iodobenzylguanidinium-sulfate
m-Iodobenzylguanidine sulfate
3-Iodo-Benzyl-guanidinium-sulfate
MFCD00040821
3-Iodobenzylguanidinium xsulfate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
4
Molar refractivity
72.85
TPSA
139
LogP / Solubility
WLOGP
0.41
MLOGP
0.38
XLogP3
0.41
Consensus LogP
0.4
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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