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CAS 2225175-77-7 2-Methyl-4-morpholinophenylboronic acid molecular structure lightbox
CAS RN: 2225175-77-7

2-Methyl-4-morpholinophenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260423 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2225175-77-7
  • Purity/Analytical Methods: >99.0%
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2225175-77-7 / (2-methyl-4-morpholin-4-ylphenyl)boronic acid

Standard CAS: 2225175-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225175-77-7
Multi CAS
No
Molecular Formula
C11H16BNO3
Molecular Weight
221.060000
Exact Mass
221.122324
SMILES
B(C1=C(C=C(C=C1)N2CCOCC2)C)(O)O
InChI
InChI=1S/C11H16BNO3/c1-9-8-10(2-3-11(9)12(14)15)13-4-6-16-7-5-13/h2-3,8,14-15H,4-7H2,1H3
InChIKey
JPUJWDGWNYUXTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.04
TPSA
52.93

LogP / Solubility

WLOGP
-0.49
MLOGP
-0.43
XLogP3
-0.49
Consensus LogP
-0.47
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.42

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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