CAS RN: 29045-72-5
4,5,6,7-tetrafluoro-1H-indene-1,3(2H)-dione
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS29045-72-5
- Purity/Analytical Methods: >99.0%
29045-72-5 / 4,5,6,7-tetrafluoroindene-1,3-dione
Basic Information
CAS
29045-72-5
Multi CAS
No
Molecular Formula
C9F4H2O2
Molecular Weight
218.100000
Exact Mass
217.999092
InChI
InChI=1S/C9H2F4O2/c10-6-4-2(14)1-3(15)5(4)7(11)9(13)8(6)12/h1H2
InChIKey
LWQJTICURVAVTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
39.55
TPSA
34.14
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
BenzenecarboxiMidoyl chloride, N-hydroxy-2,4,6-triMethyl-
- CAS RN: 2904-63-4
- Product Code: SSC-131232
-
-
-
-
