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CAS 2096338-13-3 4-Chloro-2-(pentyloxy)phenylboronic acid molecular structure lightbox
CAS RN: 2096338-13-3

4-Chloro-2-(pentyloxy)phenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250228 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096338-13-3
  • Purity/Analytical Methods: >99.0%
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2096338-13-3 / (4-chloro-2-pentoxyphenyl)boronic acid

Standard CAS: 2096338-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096338-13-3
Multi CAS
No
Molecular Formula
C11H16BClO3
Molecular Weight
242.510000
Exact Mass
242.088102
SMILES
B(C1=C(C=C(C=C1)Cl)OCCCCC)(O)O
InChI
InChI=1S/C11H16BClO3/c1-2-3-4-7-16-11-8-9(13)5-6-10(11)12(14)15/h5-6,8,14-15H,2-4,7H2,1H3
InChIKey
FUZPLNFBZCLUBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.3
TPSA
49.69

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-3.07

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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