CAS 1029438-14-9 4′-Acetylbiphenyl-4-boronic acid molecular structure

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CAS RN: 1029438-14-9

4′-Acetylbiphenyl-4-boronic acid

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Product code: starshine_CAS1029438-14-9
Purity/Analytical Methods: >99.0%

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1029438-14-9 / [4-(4-acetylphenyl)phenyl]boronic acid

(4'-Acetyl-[1,1'-biphenyl]-4-yl)boronic acid | 4'-ACETYLBIPHENYL-4-BORONIC ACID | [4-(4-acetylphenyl)phenyl]boronic acid

Standard CAS: 1029438-14-9 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

1029438-14-9

Multi CAS

Yes

Molecular Formula

C14H13BO3

Molecular Weight

240.060000

Exact Mass

240.095774

SMILES

B(C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C)(O)O

InChI

InChI=1S/C14H13BO3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)18/h2-9,17-18H,1H3

InChIKey

KLFRIBXIZZFOBU-UHFFFAOYSA-N

Synonyms

(4'-Acetyl-[1,1'-biphenyl]-4-yl)boronic acid 4'-ACETYLBIPHENYL-4-BORONIC ACID [4-(4-acetylphenyl)phenyl]boronic acid MFCD16295057 {4'-acetyl-[1,1'-biphenyl]-4-yl}boronic acid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.07

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

71.71

TPSA

57.53

LogP / Solubility

WLOGP

1.24

MLOGP

1.09

XLogP3

1.24

Consensus LogP

1.19

Log S (ESOL)

-2.4

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.42

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.61

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.31

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

4′-Acetylbiphenyl-4-boronic acid

Product Availability

1029438-14-9 / [4-(4-acetylphenyl)phenyl]boronic acid

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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