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CAS 56311-13-8 BORONIC ACID, [4-(PHENYLMETHYL)PHENYL]- molecular structure lightbox
CAS RN: 56311-13-8

BORONIC ACID, [4-(PHENYLMETHYL)PHENYL]-

  • Product code: SSC-164298
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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 56311-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

56311-13-8 / (4-benzylphenyl)boronic acid

Standard CAS: 56311-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56311-13-8
Multi CAS
No
Molecular Formula
BC13H13O2
Molecular Weight
212.050000
Exact Mass
212.100860
InChI
InChI=1S/C13H13BO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,15-16H,10H2
InChIKey
LPXRLRBXBWDOPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.52
TPSA
40.46

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.96
Consensus LogP
0.92
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-3.33

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
1.5

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