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CAS 1003298-86-9 (3-(N,N-diethylsulfaMoyl)-4-Methoxyphenyl)boronic acid molecular structure lightbox
CAS RN: 1003298-86-9

(3-(N,N-diethylsulfaMoyl)-4-Methoxyphenyl)boronic acid

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  • Product code: starshine_CAS1003298-86-9
  • Purity/Analytical Methods: >99.0%
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1003298-86-9 / [3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid

3-(N,N-Diethylsulphamoyl)-4-methoxybenzeneboronic acid | RefChem:495641 | 640-783-1

Standard CAS: 1003298-86-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1003298-86-9
Multi CAS
No
Molecular Formula
C11H18BNO5S
Molecular Weight
287.150000
Exact Mass
287.099874
SMILES
B(C1=CC(=C(C=C1)OC)S(=O)(=O)N(CC)CC)(O)O
InChI
InChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8,14-15H,4-5H2,1-3H3
InChIKey
URMKPGLOFMAUIZ-UHFFFAOYSA-N
Synonyms
3-(N,N-Diethylsulphamoyl)-4-methoxybenzeneboronic acid RefChem:495641 640-783-1 (3-(N,N-Diethylsulfamoyl)-4-methoxyphenyl)boronic acid [3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.93
TPSA
87.07

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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