CAS RN: 1548739-71-4
4-chloro-3-cyclopropylphenylboronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1548739-71-4
- Purity/Analytical Methods: >99.0%
1548739-71-4 / (4-chloro-3-cyclopropylphenyl)boronic acid
Basic Information
CAS
1548739-71-4
Multi CAS
No
Molecular Formula
C9H10BClO2
Molecular Weight
196.440000
Exact Mass
196.046237
SMILES
B(C1=CC(=C(C=C1)Cl)C2CC2)(O)O
InChI
InChI=1S/C9H10BClO2/c11-9-4-3-7(10(12)13)5-8(9)6-1-2-6/h3-6,12-13H,1-2H2
InChIKey
XTXQJDYURKNSTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.25
TPSA
40.46
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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