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CAS 70894-66-5 cis-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl benzoate molecular structure lightbox
CAS RN: 70894-66-5

cis-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl benzoate

  • Product code: SSC-180582
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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 70894-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

70894-66-5 / [(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate

Standard CAS: 70894-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70894-66-5
Multi CAS
Yes
Molecular Formula
C21H18CL2N2O4
Molecular Weight
433.300000
Exact Mass
432.064362
InChI
InChI=1S/C21H18Cl2N2O4/c22-16-6-7-18(19(23)10-16)21(13-25-9-8-24-14-25)28-12-17(29-21)11-27-20(26)15-4-2-1-3-5-15/h1-10,14,17H,11-13H2/t17-,21-/m1/s1
InChIKey
OYTQFYBMBBVDPN-DYESRHJHSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
107.92
TPSA
62.58

LogP / Solubility

WLOGP
4.32
MLOGP
3.83
XLogP3
4.8
Consensus LogP
4.32
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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