CAS RN: 1011018-52-2
4-((4-iodophenoxy)methyl)benzamide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251113 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1011018-52-2
- Purity/Analytical Methods: >99.0%
1011018-52-2 / 4-[(4-iodophenoxy)methyl]benzamide
4-((4-Iodophenoxy)methyl)benzamide | 4-[(4-iodophenoxy)methyl]benzamide | MFCD10367684
Basic Information
CAS
1011018-52-2
Multi CAS
No
Molecular Formula
C14H12INO2
Molecular Weight
353.150000
Exact Mass
352.991280
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)I)C(=O)N
InChI
InChI=1S/C14H12INO2/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H2,16,17)
InChIKey
JXBDPGSFYYLEIX-UHFFFAOYSA-N
Synonyms
4-((4-Iodophenoxy)methyl)benzamide
4-[(4-iodophenoxy)methyl]benzamide
MFCD10367684
AKOS001323148
CS-0439732
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.45
TPSA
52.32
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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