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CAS 868629-78-1 2-(5-Bromo-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 868629-78-1

2-(5-Bromo-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260423 1g / 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: SSC-196168
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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: 25g
  • Available purity: ≥98%
  • 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 868629-78-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

868629-78-1 / 2-(5-bromo-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 868629-78-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
868629-78-1
Multi CAS
Yes
Molecular Formula
C13H18BBRO3
Molecular Weight
313.000000
Exact Mass
312.053240
InChI
InChI=1S/C13H18BBrO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(15)6-7-11(10)16-5/h6-8H,1-5H3
InChIKey
YAHLNIAKBFYRMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.41
TPSA
27.69

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

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

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