CAS RN: 77237-55-9
Diethyl (4-Isopropylbenzyl)phosphonate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD3325
- Purity/Analytical Methods: >98.0%(GC)
77237-55-9 / 1-(diethoxyphosphorylmethyl)-4-propan-2-ylbenzene
Basic Information
CAS
77237-55-9
Multi CAS
No
Molecular Formula
C14H23O3P
Molecular Weight
270.300000
Exact Mass
270.138482
InChI
InChI=1S/C14H23O3P/c1-5-16-18(15,17-6-2)11-13-7-9-14(10-8-13)12(3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKey
IQDLJDZVTOWKTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
75.09
TPSA
35.53
LogP / Solubility
WLOGP
4.58
MLOGP
4.04
XLogP3
2.8
Consensus LogP
3.81
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
