CAS RN: 81175-49-7
tetrakis(N,N-DIethylaMino)phosphorus broMide
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS81175-49-7
- Purity/Analytical Methods: >99.0%
81175-49-7 / tetrakis(diethylamino)phosphanium bromide
Basic Information
CAS
81175-49-7
Multi CAS
Yes
Molecular Formula
BC16H40PRn4
Molecular Weight
399.390000
Exact Mass
398.217400
InChI
InChI=1S/C16H40N4P.BrH/c1-9-17(10-2)21(18(11-3)12-4,19(13-5)14-6)20(15-7)16-8;/h9-16H2,1-8H3;1H/q+1;/p-1
InChIKey
GQSNYNMMDQPIDR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
98.6
TPSA
12.96
LogP / Solubility
WLOGP
1.04
MLOGP
0.93
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.56
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)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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