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CAS 164220-57-9 4-(trans-4-Ethylcyclohexyl)phenylboronic acid molecular structure lightbox
CAS RN: 164220-57-9

4-(trans-4-Ethylcyclohexyl)phenylboronic acid

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4 package records1 with current stock1 grade group
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Batchno.20251218 10g Out of stock Inquiry
Batchno.20250808 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS164220-57-9
  • Purity/Analytical Methods: >99.0%
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164220-57-9 / [4-(4-ethylcyclohexyl)phenyl]boronic acid

Standard CAS: 164220-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164220-57-9
Multi CAS
No
Molecular Formula
C14H21BO2
Molecular Weight
232.130000
Exact Mass
232.163460
SMILES
B(C1=CC=C(C=C1)C2CCC(CC2)CC)(O)O
InChI
InChI=1S/C14H21BO2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h7-12,16-17H,2-6H2,1H3
InChIKey
QRCCELWUDZLZLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.26
TPSA
40.46

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.68

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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