CAS RN: 2408430-20-4
6-Bromo-1H-indole-2-boronic acid
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2408430-20-4
- Purity/Analytical Methods: >99.0%
2408430-20-4 / (6-bromo-1H-indol-2-yl)boronic acid
Basic Information
CAS
2408430-20-4
Multi CAS
No
Molecular Formula
C8H7BBrNO2
Molecular Weight
239.860000
Exact Mass
238.975320
SMILES
B(C1=CC2=C(N1)C=C(C=C2)Br)(O)O
InChI
InChI=1S/C8H7BBrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11-13H
InChIKey
COORERMYBMLRQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
55.82
TPSA
56.25
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.61
Consensus LogP
0.59
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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