CAS RN: 2652583-73-6
Propanedinitrile, 2-(5,6-dibromo-2,3-dihydro-3-oxo-1H-inden-1-ylidene)-
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS2652583-73-6
- Purity/Analytical Methods: >99.0%
2652583-73-6 / 2-(5,6-dibromo-3-oxoinden-1-ylidene)propanedinitrile
Basic Information
CAS
2652583-73-6
Multi CAS
No
Molecular Formula
C12H4Br2N2O
Molecular Weight
351.980000
Exact Mass
351.866990
SMILES
C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)Br)Br
InChI
InChI=1S/C12H4Br2N2O/c13-10-1-8-7(6(4-15)5-16)3-12(17)9(8)2-11(10)14/h1-2H,3H2
InChIKey
YKEDZFFDJWETSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
68.94
TPSA
64.65
LogP / Solubility
WLOGP
3.6
MLOGP
3.19
XLogP3
2.4
Consensus LogP
3.06
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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
Yes
Log Kp (skin permeation)
-2.31
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
-
Propanedinitrile, 2-(5-bromo-4-fluoro-2,3-dihydro-3-oxo-1H-inden-1-ylidene)-
- CAS RN: 2653318-15-9
- Product Code: starshine_CAS2653318-15-9
- Purity/Analytical method: >99.0%
-
2-Propen-1-one, 1-[6-[(4R)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methyl-1H-indazol-5-yl)-1H-pyrazol-1-yl]-2-azaspiro[3.3]hept-2-yl]-
- CAS RN: 2653994-08-0
- Product Code: starshine_CAS2653994-08-0
- Purity/Analytical method: >99.0%
-
-
Benzenemethanamine, 3-bromo-α,2-dimethyl-, hydrochloride (1:1), (αR)-
- CAS RN: 2654745-81-8
- Product Code: SSC-124522
-
Pyrido[3,4-d]pyridazine, 1,7-dichloro-4-methyl-
- CAS RN: 2654746-98-0
- Product Code: SSC-124524
-
![CAS 2653994-08-0 2-Propen-1-one, 1-[6-[(4R)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methyl-1H-indazol-5-yl)-1H-pyrazol-1-yl]-2-azaspiro[3.3]hept-2-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2653994-08-0.gif)
![CAS 2654746-98-0 Pyrido[3,4-d]pyridazine, 1,7-dichloro-4-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2654746-98-0.gif)
