CAS RN: 177735-27-2
3-Formyl-5-iodo-benzoic acid methyl ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS177735-27-2
- Purity/Analytical Methods: >99.0%
177735-27-2 / methyl 3-formyl-5-iodobenzoate
Basic Information
CAS
177735-27-2
Multi CAS
No
Molecular Formula
C9H7IO3
Molecular Weight
290.050000
Exact Mass
289.943990
SMILES
COC(=O)C1=CC(=CC(=C1)C=O)I
InChI
InChI=1S/C9H7IO3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-5H,1H3
InChIKey
YVBDGOASBJTDCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
55.89
TPSA
43.37
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-3.15
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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![CAS 177736-04-8 Benzoic acid, 4-[2-[[(1,1-diMethylethoxy)carbonyl]aMino]ethyl]-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177736-04-8.gif)
