CAS RN: 774-14-1
5-Bromoindole-3-acetonitrile
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS774-14-1
- Purity/Analytical Methods: >99.0%
774-14-1 / 2-(5-bromo-1H-indol-3-yl)acetonitrile
Basic Information
CAS
774-14-1
Multi CAS
No
Molecular Formula
BC10H7Rn2
Molecular Weight
235.080000
Exact Mass
233.979260
InChI
InChI=1S/C10H7BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
InChIKey
QPEAZVAMEMXQHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.32
TPSA
39.58
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
1.6
Consensus LogP
2.41
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 774-53-8 5-BROMO-[2,3′]-BIPYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/774-53-8.gif)
