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CAS 109339-49-3 4-Vinylphenylboronic aciddibutyl ester molecular structure lightbox
CAS RN: 109339-49-3

4-Vinylphenylboronic aciddibutyl ester

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  • Product code: starshine_CAS109339-49-3
  • Purity/Analytical Methods: >99.0%
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109339-49-3 / dibutoxy-(4-ethenylphenyl)borane

4-Vinylphenylboronic acid dibutyl ester | RefChem:527099 | 663-498-4

Standard CAS: 109339-49-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109339-49-3
Multi CAS
No
Molecular Formula
C16H25BO2
Molecular Weight
260.200000
Exact Mass
260.194760
SMILES
B(C1=CC=C(C=C1)C=C)(OCCCC)OCCCC
InChI
InChI=1S/C16H25BO2/c1-4-7-13-18-17(19-14-8-5-2)16-11-9-15(6-3)10-12-16/h6,9-12H,3-5,7-8,13-14H2,1-2H3
InChIKey
FMCWKSPNBZWDIL-UHFFFAOYSA-N
Synonyms
4-Vinylphenylboronic acid dibutyl ester RefChem:527099 663-498-4 Dibutyl (4-vinylphenyl)boronate Dibutyl (4-ethenylphenyl)boronate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
83.64
TPSA
18.46

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.66
Consensus LogP
3.52
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly 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)
-1.71

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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