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CAS 96534-02-0 methyl 3-((diethoxyphosphoryl)methyl)benzoate molecular structure lightbox
CAS RN: 96534-02-0

methyl 3-((diethoxyphosphoryl)methyl)benzoate

  • Product code: SSC-212034
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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 96534-02-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

96534-02-0 / methyl 3-(diethoxyphosphorylmethyl)benzoate

Standard CAS: 96534-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96534-02-0
Multi CAS
No
Molecular Formula
C13H19O5P
Molecular Weight
286.260000
Exact Mass
286.097011
InChI
InChI=1S/C13H19O5P/c1-4-17-19(15,18-5-2)10-11-7-6-8-12(9-11)13(14)16-3/h6-9H,4-5,10H2,1-3H3
InChIKey
OYDOFGBVULDGDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
72.34
TPSA
61.83

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
1.6
Consensus LogP
2.57
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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