CAS RN: 78-46-6
Dibutyl butanephosphonate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS78-46-6
- Purity/Analytical Methods: >99.0%
78-46-6 / 1-[butoxy(butyl)phosphoryl]oxybutane
Basic Information
CAS
78-46-6
Multi CAS
No
Molecular Formula
C12H27O3P
Molecular Weight
250.310000
Exact Mass
250.169782
InChI
InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3
InChIKey
JPGXOMADPRULAC-UHFFFAOYSA-N
Physical Properties
Boiling Point
127-128 °C @ 2.5 MM HG
Density
0.948 @ 20 °C/4 °C
Physical Description
Colorless liquid; [HSDB]
Appearance
COLORLESS LIQ
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
69.1
TPSA
35.53
LogP / Solubility
WLOGP
4.61
MLOGP
4.07
XLogP3
3.2
Consensus LogP
3.96
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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