CAS 1473358-18-7 5-n-Propylthiophene-2-boronic acid pinacol este molecular structure

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CAS RN: 1473358-18-7

5-n-Propylthiophene-2-boronic acid pinacol este

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Product code: starshine_CAS1473358-18-7
Purity/Analytical Methods: >99.0%

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1473358-18-7 / 4,4,5,5-tetramethyl-2-(5-propylthiophen-2-yl)-1,3,2-dioxaborolane

Standard CAS: 1473358-18-7 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1473358-18-7

Multi CAS

Molecular Formula

C13H21BO2S

Molecular Weight

252.200000

Exact Mass

252.135531

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)CCC

InChI

InChI=1S/C13H21BO2S/c1-6-7-10-8-9-11(17-10)14-15-12(2,3)13(4,5)16-14/h8-9H,6-7H2,1-5H3

InChIKey

XKMQRGFUOWEBLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.69

Rotatable bonds

H-bond acceptors

Molar refractivity

74.03

TPSA

18.46

LogP / Solubility

WLOGP

MLOGP

2.65

XLogP3

Consensus LogP

2.88

Log S (ESOL)

-3.31

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.79

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.15

Class (SILICOS-IT)

Slightly 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)

-2.13

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

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]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501