[email protected]
CAS 136622-67-8 1-METHYL-7-(TRIFLUOROMETHYL)-1H-INDOLE-2,3-DIONE molecular structure lightbox
CAS RN: 136622-67-8

1-METHYL-7-(TRIFLUOROMETHYL)-1H-INDOLE-2,3-DIONE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS136622-67-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

136622-67-8 / 1-methyl-7-(trifluoromethyl)indole-2,3-dione

Standard CAS: 136622-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136622-67-8
Multi CAS
No
Molecular Formula
C10H6F3NO2
Molecular Weight
229.150000
Exact Mass
229.035063
SMILES
CN1C2=C(C=CC=C2C(F)(F)F)C(=O)C1=O
InChI
InChI=1S/C10H6F3NO2/c1-14-7-5(8(15)9(14)16)3-2-4-6(7)10(11,12)13/h2-4H,1H3
InChIKey
JAXOXOOOXCOXAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
Molar refractivity
49.18
TPSA
37.38

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us