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CAS 2225173-84-0 2-Methyl-5-(pyrrolidino)phenylboronic acid molecular structure lightbox
CAS RN: 2225173-84-0

2-Methyl-5-(pyrrolidino)phenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2225173-84-0
  • Purity/Analytical Methods: >99.0%
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2225173-84-0 / (2-methyl-5-pyrrolidin-1-ylphenyl)boronic acid

Standard CAS: 2225173-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225173-84-0
Multi CAS
No
Molecular Formula
C11H16BNO2
Molecular Weight
205.060000
Exact Mass
205.127409
SMILES
B(C1=C(C=CC(=C1)N2CCCC2)C)(O)O
InChI
InChI=1S/C11H16BNO2/c1-9-4-5-10(8-11(9)12(14)15)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey
WBNVGVCKVGFTRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.45
TPSA
43.7

LogP / Solubility

WLOGP
0.28
MLOGP
0.24
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.78

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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