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CAS 1067-73-8 DIETHYL (2-OXOBUTYL)PHOSPHONATE 96 molecular structure lightbox
CAS RN: 1067-73-8

DIETHYL (2-OXOBUTYL)PHOSPHONATE 96

  • Product code: SSC-008242
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 1g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1067-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 2 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1067-73-8 / 1-diethoxyphosphorylbutan-2-one

Diethyl (2-oxobutyl)phosphonate | 1-diethoxyphosphorylbutan-2-one | MFCD03427248

Standard CAS: 1067-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1067-73-8
Multi CAS
No
Molecular Formula
C8H17O4P
Molecular Weight
208.190000
Exact Mass
208.086446
SMILES
CCC(=O)CP(=O)(OCC)OCC
InChI
InChI=1S/C8H17O4P/c1-4-8(9)7-13(10,11-5-2)12-6-3/h4-7H2,1-3H3
InChIKey
GQBVFZDYDHGZPY-UHFFFAOYSA-N
Synonyms
Diethyl (2-oxobutyl)phosphonate 1-diethoxyphosphorylbutan-2-one MFCD03427248 diethyl 2-oxobutylphosphonate (2-Oxobutyl)phosphonic acid diethyl ester

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
51.02
TPSA
52.6

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
0.4
Consensus LogP
1.53
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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

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