CAS RN: 165535-45-5
Phosphazene base P2-Et, ZerO2
Product Availability
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5 package records2 with current stock3 grade groups
- Product code: LINP916057
165535-45-5 / N-[dimethylamino-ethylimino-[[tris(dimethylamino)-lambda5-phosphanylidene]amino]-lambda5-phosphanyl]-N-methylmethanamine
Basic Information
CAS
165535-45-5
Multi CAS
No
Molecular Formula
C12H35N7P2
Molecular Weight
339.400000
Exact Mass
339.242918
SMILES
CCN=P(N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C
InChI
InChI=1S/C12H35N7P2/c1-12-13-20(15(2)3,16(4)5)14-21(17(6)7,18(8)9)19(10)11/h12H2,1-11H3
InChIKey
CFUKEHPEQCSIOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
97.67
TPSA
40.92
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
1.8
Consensus LogP
2.3
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
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
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
