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CAS 380430-66-0 (2-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 380430-66-0

(2-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 100mg / 250mg / 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS380430-66-0
  • Purity/Analytical Methods: >99.0%
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380430-66-0 / 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione

Standard CAS: 380430-66-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
380430-66-0
Multi CAS
Yes
Molecular Formula
BC21H22NO4
Molecular Weight
363.200000
Exact Mass
363.164188
InChI
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)17-12-8-5-9-14(17)13-23-18(24)15-10-6-7-11-16(15)19(23)25/h5-12H,13H2,1-4H3
InChIKey
HXXPHCDZEYKJQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
102.8
TPSA
55.84

LogP / Solubility

WLOGP
2.78
MLOGP
2.47
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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