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CAS 162662-27-3 4-(METHOXYMETHYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 162662-27-3

4-(METHOXYMETHYL)PHENYLBORONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS162662-27-3
  • Purity/Analytical Methods: >99.0%
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162662-27-3 / [4-(methoxymethoxy)phenyl]boronic acid

Standard CAS: 162662-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162662-27-3
Multi CAS
No
Molecular Formula
C8H11BO4
Molecular Weight
181.980000
Exact Mass
182.075039
SMILES
B(C1=CC=C(C=C1)OCOC)(O)O
InChI
InChI=1S/C8H11BO4/c1-12-6-13-8-4-2-7(3-5-8)9(10)11/h2-5,10-11H,6H2,1H3
InChIKey
MERYVSUVKVVJMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.77
TPSA
58.92

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
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)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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