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CAS 849934-93-6 Benzeneacetic acid, α,α-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester molecular structure lightbox
CAS RN: 849934-93-6

Benzeneacetic acid, α,α-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-192792
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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: 1g
  • Available purity: ＞97%
  • 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 849934-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

849934-93-6 / methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

Standard CAS: 849934-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849934-93-6
Multi CAS
No
Molecular Formula
BC17H25O4
Molecular Weight
304.200000
Exact Mass
304.184589
InChI
InChI=1S/C17H25BO4/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18/h8-11H,1-7H3
InChIKey
OIPOWPNOZBLYLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
87.2
TPSA
44.76

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.44
Consensus LogP
2.35
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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