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CAS 53774-64-4 phenylboronic acid 1,2-butanediol ester molecular structure lightbox
CAS RN: 53774-64-4

phenylboronic acid 1,2-butanediol ester

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250501 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250325 25g In stock Shenzhen Inquiry
Batchno.20260512 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS53774-64-4
  • Purity/Analytical Methods: >99.0%
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53774-64-4 / 4-ethyl-2-phenyl-1,3,2-dioxaborolane

Standard CAS: 53774-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53774-64-4
Multi CAS
No
Molecular Formula
BC10H13O2
Molecular Weight
176.020000
Exact Mass
176.100860
InChI
InChI=1S/C10H13BO2/c1-2-10-8-12-11(13-10)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKey
LYOMSYSLUFYTOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.95
TPSA
18.46

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
1.21
Consensus LogP
1.16
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.94

Drug-likeness / Medicinal Chemistry

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

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