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CAS 15568-88-4 5-(AMINOMETHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE molecular structure lightbox
CAS RN: 15568-88-4

5-(AMINOMETHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

  • Product code: SSC-064924
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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 15568-88-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

15568-88-4 / 5-(aminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Standard CAS: 15568-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15568-88-4
Multi CAS
No
Molecular Formula
C7H9NO4
Molecular Weight
171.150000
Exact Mass
171.053158
SMILES
CC1(OC(=O)C(=CN)C(=O)O1)C
InChI
InChI=1S/C7H9NO4/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3H,8H2,1-2H3
InChIKey
NBFFWEHAIAWVHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.43
H-bond acceptors
5
H-bond donors
1
Molar refractivity
38.53
TPSA
78.62

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.3
XLogP3
0.8
Consensus LogP
0.06
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
Class (SILICOS-IT)
Very 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)
-4

Drug-likeness / Medicinal Chemistry

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

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