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CAS 756813-88-4 Methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate molecular structure lightbox
CAS RN: 756813-88-4

Methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260506 100mg Out of stock Inquiry
Batchno.20250524 250mg Out of stock Inquiry
  • Product code: starshine_CAS756813-88-4
  • Purity/Analytical Methods: >99.0%
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756813-88-4 / methyl 2-(4-amino-3-iodophenyl)-2-methylpropanoate

Standard CAS: 756813-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
756813-88-4
Multi CAS
No
Molecular Formula
C11H14InO2
Molecular Weight
319.140000
Exact Mass
319.006930
InChI
InChI=1S/C11H14INO2/c1-11(2,10(14)15-3)7-4-5-9(13)8(12)6-7/h4-6H,13H2,1-3H3
InChIKey
UETQLYCUPBNAJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.61
TPSA
52.32

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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