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CAS 220140-29-4 Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione,-tetrahydro-1,3,4,6-tetrakis(methoxymethyl)-3a-methyl-6a-propyl molecular structure lightbox
CAS RN: 220140-29-4

Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione,-tetrahydro-1,3,4,6-tetrakis(methoxymethyl)-3a-methyl-6a-propyl

  • Product code: SSC-105887
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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 220140-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

220140-29-4 / 1,3,4,6-tetrakis(methoxymethyl)-6a-methyl-3a-propylimidazo[4,5-d]imidazole-2,5-dione

Standard CAS: 220140-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220140-29-4
Multi CAS
No
Molecular Formula
C16H30N4O6
Molecular Weight
374.430000
Exact Mass
374.216535
SMILES
CCCC12C(N(C(=O)N1COC)COC)(N(C(=O)N2COC)COC)C
InChI
InChI=1S/C16H30N4O6/c1-7-8-16-15(2,17(9-23-3)13(21)19(16)11-25-5)18(10-24-4)14(22)20(16)12-26-6/h7-12H2,1-6H3
InChIKey
FPLHXUPONQTGOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.88
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
91.7
TPSA
84.02

LogP / Solubility

WLOGP
1.09
MLOGP
0.98
XLogP3
0.2
Consensus LogP
0.76
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23

Drug-likeness / Medicinal Chemistry

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

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