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CAS 1073353-60-2 4-(2-Methoxyethylaminocarbonyl)benzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 1073353-60-2

4-(2-Methoxyethylaminocarbonyl)benzeneboronic acid pinacol ester

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  • Product code: starshine_CAS1073353-60-2
  • Purity/Analytical Methods: >99.0%
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1073353-60-2 / N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | [4-(2-Methoxyethylamine-1-carbonyl)phenyl]boronic acid pinacol ester | DTXSID80674682

Standard CAS: 1073353-60-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073353-60-2
Multi CAS
Yes
Molecular Formula
C16H24BNO4
Molecular Weight
305.200000
Exact Mass
305.179838
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NCCOC
InChI
InChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)13-8-6-12(7-9-13)14(19)18-10-11-20-5/h6-9H,10-11H2,1-5H3,(H,18,19)
InChIKey
XNDAIQVEKVZONM-UHFFFAOYSA-N
Synonyms
N-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide [4-(2-Methoxyethylamine-1-carbonyl)phenyl]boronic acid pinacol ester DTXSID80674682 (4-(2-Methoxyethylamine-1-carbonyl)phenyl)boronic acid pinacol ester RefChem:825547

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.37
TPSA
56.79

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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