CAS RN: 704878-75-1
TSI-01
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS704878-75-1
- Purity/Analytical Methods: >99.0%
704878-75-1 / propan-2-yl 4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)benzoate
Basic Information
CAS
704878-75-1
Multi CAS
No
Molecular Formula
C14H11CL2NO4
Molecular Weight
328.100000
Exact Mass
327.006513
InChI
InChI=1S/C14H11Cl2NO4/c1-7(2)21-14(20)8-3-5-9(6-4-8)17-12(18)10(15)11(16)13(17)19/h3-7H,1-2H3
InChIKey
LZAMLWVXUVJMPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.22
TPSA
63.68
LogP / Solubility
WLOGP
2.81
MLOGP
2.49
XLogP3
3.4
Consensus LogP
2.9
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
-
ARP100
- CAS RN: 704888-90-4
- Product Code: starshine_CAS704888-90-4
- Purity/Analytical method: >99.0%
-
-
