[email protected]
CAS 702641-08-5 2-IODO-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID molecular structure lightbox
CAS RN: 702641-08-5

2-IODO-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251028 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS702641-08-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

702641-08-5 / 2-[2-iodo-5-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 702641-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
702641-08-5
Multi CAS
No
Molecular Formula
C9F3H6IO2
Molecular Weight
330.040000
Exact Mass
329.936460
InChI
InChI=1S/C9H6F3IO2/c10-9(11,12)6-1-2-7(13)5(3-6)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
SQXUEKCSIQRSEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.5
TPSA
37.3

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-2.65

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

Customers Also Viewed

Get In Touch

Contact Us