CAS RN: 1256360-42-5
4-Chloro-1-methylindole-2-boronic acid, pinacol ester
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1256360-42-5
- Purity/Analytical Methods: >99.0%
1256360-42-5 / 4-chloro-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
Basic Information
CAS
1256360-42-5
Multi CAS
No
Molecular Formula
C15H19BClNO2
Molecular Weight
291.600000
Exact Mass
291.119737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2C)C=CC=C3Cl
InChI
InChI=1S/C15H19BClNO2/c1-14(2)15(3,4)20-16(19-14)13-9-10-11(17)7-6-8-12(10)18(13)5/h6-9H,1-5H3
InChIKey
VUBGUQRJVLABQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
83.65
TPSA
23.39
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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