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CAS 1629971-64-7 3-(Cyclopentyloxy)-2,4-difluorophenylboronic acid molecular structure lightbox
CAS RN: 1629971-64-7

3-(Cyclopentyloxy)-2,4-difluorophenylboronic acid

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250307 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250805 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250930 25g Out of stock Inquiry
Batchno.20260218 5g Out of stock Inquiry
  • Product code: starshine_CAS1629971-64-7
  • Purity/Analytical Methods: >99.0%
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1629971-64-7 / (3-cyclopentyloxy-2,4-difluorophenyl)boronic acid

Standard CAS: 1629971-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1629971-64-7
Multi CAS
No
Molecular Formula
C11H13BF2O3
Molecular Weight
242.030000
Exact Mass
242.092581
SMILES
B(C1=C(C(=C(C=C1)F)OC2CCCC2)F)(O)O
InChI
InChI=1S/C11H13BF2O3/c13-9-6-5-8(12(15)16)10(14)11(9)17-7-3-1-2-4-7/h5-7,15-16H,1-4H2
InChIKey
QVOMZLGWOQDLEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.07
TPSA
49.69

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.51

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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