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CAS 148206-99-9 2,2-Bis-Benzyloxymethyl-Malonic Acid Diethyl Ester molecular structure lightbox
CAS RN: 148206-99-9

2,2-Bis-Benzyloxymethyl-Malonic Acid Diethyl Ester

  • Product code: SSC-058594
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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 148206-99-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

148206-99-9 / diethyl 2,2-bis(phenylmethoxymethyl)propanedioate

Standard CAS: 148206-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148206-99-9
Multi CAS
No
Molecular Formula
C23H28O6
Molecular Weight
400.500000
Exact Mass
400.188589
SMILES
CCOC(=O)C(COCC1=CC=CC=C1)(COCC2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C23H28O6/c1-3-28-21(24)23(22(25)29-4-2,17-26-15-19-11-7-5-8-12-19)18-27-16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKey
DWTIQBRFUBHCSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
107.9
TPSA
71.06

LogP / Solubility

WLOGP
3.53
MLOGP
3.13
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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