CAS RN: 1699509-67-5
2-Chloro-5-iodo-4-methyl-benzoic acid methyl ester
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1699509-67-5
- Purity/Analytical Methods: >99.0%
1699509-67-5 / methyl 2-chloro-5-iodo-4-methylbenzoate
Basic Information
CAS
1699509-67-5
Multi CAS
No
Molecular Formula
C9H8ClIO2
Molecular Weight
310.510000
Exact Mass
309.925750
SMILES
CC1=CC(=C(C=C1I)C(=O)OC)Cl
InChI
InChI=1S/C9H8ClIO2/c1-5-3-7(10)6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
InChIKey
JNSBNMIWHXDQED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
60.25
TPSA
26.3
LogP / Solubility
WLOGP
3.04
MLOGP
2.69
XLogP3
3.4
Consensus LogP
3.04
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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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