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CAS 1533441-18-7 4-Fluoro-5-iodo-2-methyl-benzoic acid molecular structure lightbox
CAS RN: 1533441-18-7

4-Fluoro-5-iodo-2-methyl-benzoic acid

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250318 1g Out of stock Inquiry
Batchno.20251212 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS1533441-18-7
  • Purity/Analytical Methods: >99.0%
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1533441-18-7 / 4-fluoro-5-iodo-2-methylbenzoic acid

Standard CAS: 1533441-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1533441-18-7
Multi CAS
No
Molecular Formula
C8H6FIO2
Molecular Weight
280.030000
Exact Mass
279.939660
SMILES
CC1=CC(=C(C=C1C(=O)O)I)F
InChI
InChI=1S/C8H6FIO2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
HLNXZCFAWAXLGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.81
TPSA
37.3

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.7

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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