![CAS 7439-68-1 Dibutyl N,N-Diethylcarbamoylmethylphosphonate [for Extraction of Lanthanides and Actinides] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d1585-jpgcontextbwfzdgvyfhjvb3r8mze0nzz8aw1hz2uvanblz3xonguvadvmlzg5mjk5mdu4mdmyotqvrde1oduuanbnfdi3y2nlzjlhzjeyywy5mdrlzmiwowu1mdc5ndljzda0mgrly2uymjk2mzbknzfhmwq2yze2zwm3odvhmjm3ytk.jpeg)
CAS RN: 7439-68-1
Dibutyl N,N-Diethylcarbamoylmethylphosphonate [for Extraction of Lanthanides and Actinides]
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD1585
7439-68-1 / 2-dibutoxyphosphoryl-N,N-diethylacetamide
Basic Information
CAS
7439-68-1
Multi CAS
Yes
Molecular Formula
C14H30NO4P
Molecular Weight
307.370000
Exact Mass
307.191245
InChI
InChI=1S/C14H30NO4P/c1-5-9-11-18-20(17,19-12-10-6-2)13-14(16)15(7-3)8-4/h5-13H2,1-4H3
InChIKey
SGGUHCSKZHSULP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.93
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
82.12
TPSA
55.84
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
2.2
Consensus LogP
3.04
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
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)
-1.98
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
1.5
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