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CAS 1012785-44-2 N-Ethyl-N-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanaMine molecular structure lightbox
CAS RN: 1012785-44-2

N-Ethyl-N-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanaMine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1012785-44-2
  • Purity/Analytical Methods: >99.0%
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1012785-44-2 / N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine

N-Ethyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanamine | 4-(N,N-Diethylaminomethyl)phenylboronic acid, pinacol ester | MFCD09746204

Standard CAS: 1012785-44-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1012785-44-2
Multi CAS
Yes
Molecular Formula
C17H28BNO2
Molecular Weight
289.200000
Exact Mass
289.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(CC)CC
InChI
InChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-9-11-15(12-10-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
InChIKey
VPXPXAUWTQPYDA-UHFFFAOYSA-N
Synonyms
N-Ethyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanamine 4-(N,N-Diethylaminomethyl)phenylboronic acid, pinacol ester MFCD09746204 N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine Benzenemethanamine, N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
88.78
TPSA
21.7

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.83
Consensus LogP
2.72
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

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

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