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CAS 1402238-28-1 3-Chloro-5-(pyrrolidin-1-yl)phenylboronic acid molecular structure lightbox
CAS RN: 1402238-28-1

3-Chloro-5-(pyrrolidin-1-yl)phenylboronic acid

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250924 100mg In stock Tianjin Inquiry
Batchno.20260415 1g In stock Shenzhen Inquiry
Batchno.20250220 250mg In stock Shenzhen, Tianjin Inquiry
Batchno.20250220 25g Out of stock Inquiry
Batchno.20260413 5g Out of stock Inquiry
  • Product code: starshine_CAS1402238-28-1
  • Purity/Analytical Methods: >99.0%
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1402238-28-1 / (3-chloro-5-pyrrolidin-1-ylphenyl)boronic acid

Standard CAS: 1402238-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402238-28-1
Multi CAS
No
Molecular Formula
C10H13BClNO2
Molecular Weight
225.480000
Exact Mass
225.072787
SMILES
B(C1=CC(=CC(=C1)Cl)N2CCCC2)(O)O
InChI
InChI=1S/C10H13BClNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7,14-15H,1-4H2
InChIKey
DUNHVJDDMIGSQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.72
TPSA
43.7

LogP / Solubility

WLOGP
0.62
MLOGP
0.55
XLogP3
0.62
Consensus LogP
0.6
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-3.66

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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