CAS RN: 6213-88-3
methyl (E)-3-iodoprop-2-enoate
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS6213-88-3
- Purity/Analytical Methods: >99.0%
6213-88-3 / methyl 3-iodoprop-2-enoate
Basic Information
CAS
6213-88-3
Multi CAS
Yes
Molecular Formula
C4H5IO2
Molecular Weight
211.990000
Exact Mass
211.933430
InChI
InChI=1S/C4H5IO2/c1-7-4(6)2-3-5/h2-3H,1H3/b3-2+
InChIKey
SUQXOFVGKSUSSM-NSCUHMNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
35.18
TPSA
26.3
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
