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CAS 1262417-94-6 Methyl 3-fluoro-6-iodo-2-Methylbenzoate molecular structure lightbox
CAS RN: 1262417-94-6

Methyl 3-fluoro-6-iodo-2-Methylbenzoate

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  • Product code: starshine_CAS1262417-94-6
  • Purity/Analytical Methods: >99.0%
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1262417-94-6 / methyl 3-fluoro-6-iodo-2-methylbenzoate

Standard CAS: 1262417-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1262417-94-6
Multi CAS
No
Molecular Formula
C9H8FIO2
Molecular Weight
294.060000
Exact Mass
293.955310
SMILES
CC1=C(C=CC(=C1C(=O)OC)I)F
InChI
InChI=1S/C9H8FIO2/c1-5-6(10)3-4-7(11)8(5)9(12)13-2/h3-4H,1-2H3
InChIKey
WRDOLMYRVVIYEG-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
55.19
TPSA
26.3

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.72

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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