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CAS 138500-87-5 (4-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 138500-87-5

(4-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 1g / 5g / 25g Out of stock 3-5 business days Inquiry
  • Product code: SSC-048507
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 138500-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

138500-87-5 / 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione

Standard CAS: 138500-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138500-87-5
Multi CAS
No
Molecular Formula
C21H22BNO4
Molecular Weight
363.200000
Exact Mass
363.164188
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-11-9-14(10-12-15)13-23-18(24)16-7-5-6-8-17(16)19(23)25/h5-12H,13H2,1-4H3
InChIKey
ZLSIUDAKDAXZRV-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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