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CAS 1027757-13-6 2-BENZYLOXYPHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 1027757-13-6

2-BENZYLOXYPHENYLBORONIC ACID, PINACOL ESTER

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250421 1g In stock Inquiry
Batchno.20251211 25g In stock Inquiry
Batchno.20250806 5g In stock Inquiry
  • Product code: SSC-004124
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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: ＞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 1027757-13-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1027757-13-6 / 4,4,5,5-tetramethyl-2-(2-phenylmethoxyphenyl)-1,3,2-dioxaborolane

2-(2-(Benzyloxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-Benzyloxyphenylboronic acid pinacol ester | 2-BENZYLOXYPHENYLBORONIC ACID, PINACOL ESTER

Standard CAS: 1027757-13-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1027757-13-6
Multi CAS
Yes
Molecular Formula
C19H23BO3
Molecular Weight
310.200000
Exact Mass
310.174025
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2OCC3=CC=CC=C3
InChI
InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)16-12-8-9-13-17(16)21-14-15-10-6-5-7-11-15/h5-13H,14H2,1-4H3
InChIKey
OYMQYMSYMNEKLI-UHFFFAOYSA-N
Synonyms
2-(2-(Benzyloxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-Benzyloxyphenylboronic acid pinacol ester 2-BENZYLOXYPHENYLBORONIC ACID, PINACOL ESTER MFCD03001334 4,4,5,5-tetramethyl-2-(2-phenylmethoxyphenyl)-1,3,2-dioxaborolane

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
92.93
TPSA
27.69

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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
No
Log Kp (skin permeation)
-2.08

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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