CAS RN: 147741-30-8
TETRABUTYLAMMONIUM HYDROXIDE 30-HYDRATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS147741-30-8
- Purity/Analytical Methods: >99.0%
147741-30-8 / tetrabutylazanium;hydroxide;triacontahydrate
Basic Information
CAS
147741-30-8
Multi CAS
No
Molecular Formula
C16H97NO31
Molecular Weight
799.900000
Exact Mass
799.604455
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[OH-]
InChI
InChI=1S/C16H36N.31H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-16H2,1-4H3;31*1H2/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
InChIKey
DFGIRVKFXSRUOX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
31
Molar refractivity
189.71
TPSA
975
LogP / Solubility
WLOGP
-19.91
MLOGP
-17.45
XLogP3
-19.91
Consensus LogP
-19.09
Log S (ESOL)
8.54
Class (ESOL)
Highly soluble
Log S (Ali)
8.26
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
10.23
Class (SILICOS-IT)
Highly 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)
-21.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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