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CAS 1451154-91-8 Benzeneacetic acid, 3-borono-4-methoxy-, 1-methyl ester molecular structure lightbox
CAS RN: 1451154-91-8

Benzeneacetic acid, 3-borono-4-methoxy-, 1-methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1451154-91-8
  • Purity/Analytical Methods: >99.0%
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1451154-91-8 / [2-methoxy-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid

Standard CAS: 1451154-91-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451154-91-8
Multi CAS
No
Molecular Formula
C10H13BO5
Molecular Weight
224.020000
Exact Mass
224.085604
SMILES
B(C1=C(C=CC(=C1)CC(=O)OC)OC)(O)O
InChI
InChI=1S/C10H13BO5/c1-15-9-4-3-7(6-10(12)16-2)5-8(9)11(13)14/h3-5,13-14H,6H2,1-2H3
InChIKey
ISHVGRZAQNTANB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
58.54
TPSA
75.99

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.8
XLogP3
-0.91
Consensus LogP
-0.87
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
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)
-4.73

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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