CAS RN: 221368-76-9
5,6-DibroMo-1,1,3,3-tetraMethylisoindoline
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LIND888025
221368-76-9 / 5,6-dibromo-1,1,3,3-tetramethyl-2H-isoindole
Basic Information
CAS
221368-76-9
Multi CAS
No
Molecular Formula
C12H15Br2N
Molecular Weight
333.060000
Exact Mass
332.955080
SMILES
CC1(C2=CC(=C(C=C2C(N1)(C)C)Br)Br)C
InChI
InChI=1S/C12H15Br2N/c1-11(2)7-5-9(13)10(14)6-8(7)12(3,4)15-11/h5-6,15H,1-4H3
InChIKey
DHTCCDMFOWGOJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
71.03
TPSA
12.03
LogP / Solubility
WLOGP
4.29
MLOGP
3.79
XLogP3
3.4
Consensus LogP
3.83
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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