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CAS 1646563-27-0 Benzeneacetic acid, 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-, methyl ester molecular structure lightbox
CAS RN: 1646563-27-0

Benzeneacetic acid, 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-, methyl ester

  • Product code: SSC-071986
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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: ≥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 1646563-27-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1646563-27-0 / methyl 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate

Standard CAS: 1646563-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1646563-27-0
Multi CAS
No
Molecular Formula
C22H27BO5
Molecular Weight
382.300000
Exact Mass
382.195154
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)COC3=CC=CC=C3CC(=O)OC
InChI
InChI=1S/C22H27BO5/c1-21(2)22(3,4)28-23(27-21)18-11-8-9-16(13-18)15-26-19-12-7-6-10-17(19)14-20(24)25-5/h6-13H,14-15H2,1-5H3
InChIKey
PJTPZOIGIBFBAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
108.65
TPSA
53.99

LogP / Solubility

WLOGP
3.28
MLOGP
2.91
XLogP3
3.28
Consensus LogP
3.16
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

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
2.5

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