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CAS RN: 370864-49-6
1-chloroisoquinolin-7-yl-7-boronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS370864-49-6
- Purity/Analytical Methods: >99.0%
370864-49-6 / (1-chloroisoquinolin-7-yl)boronic acid
Basic Information
CAS
370864-49-6
Multi CAS
No
Molecular Formula
C9H7BCLNO2
Molecular Weight
207.420000
Exact Mass
207.025836
InChI
InChI=1S/C9H7BClNO2/c11-9-8-5-7(10(13)14)2-1-6(8)3-4-12-9/h1-5,13-14H
InChIKey
AQNFGOQIKKLSSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.58
TPSA
53.35
LogP / Solubility
WLOGP
0.57
MLOGP
0.5
XLogP3
0.57
Consensus LogP
0.55
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.58
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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