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CAS 1260900-80-8 N-Ethyl-N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanamine molecular structure lightbox
CAS RN: 1260900-80-8

N-Ethyl-N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanamine

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  • Product code: starshine_CAS1260900-80-8
  • Purity/Analytical Methods: >99.0%
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1260900-80-8 / N-ethyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine

Standard CAS: 1260900-80-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1260900-80-8
Multi CAS
No
Molecular Formula
C17H28BNO2
Molecular Weight
289.200000
Exact Mass
289.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CN(CC)CC
InChI
InChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-10-9-11-15(12-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
InChIKey
YWPHHGVOGGSELW-UHFFFAOYSA-N

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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