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CAS 7751-67-9 (3-Methyl-2-oxobutyl)phosphonic acid diethyl ester molecular structure lightbox
CAS RN: 7751-67-9

(3-Methyl-2-oxobutyl)phosphonic acid diethyl ester

  • Product code: SSC-187070
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 7751-67-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

7751-67-9 / 1-diethoxyphosphoryl-3-methylbutan-2-one

Standard CAS: 7751-67-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7751-67-9
Multi CAS
No
Molecular Formula
C9H19O4P
Molecular Weight
222.220000
Exact Mass
222.102096
InChI
InChI=1S/C9H19O4P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h8H,5-7H2,1-4H3
InChIKey
NQQHQWSRTXRJHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
55.57
TPSA
52.6

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
1
Consensus LogP
1.89
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly 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)
-2.32

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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