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CAS 1313761-97-5 4-(Tetrahydro-2H-pyran-2-yl)methoxyphenylboronic acid molecular structure lightbox
CAS RN: 1313761-97-5

4-(Tetrahydro-2H-pyran-2-yl)methoxyphenylboronic acid

Product Availability

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250203 1g Out of stock Inquiry
Batchno.20250609 50mg Out of stock Inquiry
  • Product code: SSC-038210
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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 1313761-97-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1313761-97-5 / [4-(oxan-2-ylmethoxy)phenyl]boronic acid

Standard CAS: 1313761-97-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313761-97-5
Multi CAS
No
Molecular Formula
C12H17BO4
Molecular Weight
236.070000
Exact Mass
236.121989
SMILES
B(C1=CC=C(C=C1)OCC2CCCCO2)(O)O
InChI
InChI=1S/C12H17BO4/c14-13(15)10-4-6-11(7-5-10)17-9-12-3-1-2-8-16-12/h4-7,12,14-15H,1-3,8-9H2
InChIKey
ANXSFTGOFNZCEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.35
TPSA
58.92

LogP / Solubility

WLOGP
0.31
MLOGP
0.28
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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