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CAS 42604-63-7 1,3-DIMETHYL-2,4,6-TRIOXO-HEXAHYDRO-PYRIMIDINE-5-CARBALDEHYDE molecular structure lightbox
CAS RN: 42604-63-7

1,3-DIMETHYL-2,4,6-TRIOXO-HEXAHYDRO-PYRIMIDINE-5-CARBALDEHYDE

  • Product code: SSC-150926
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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 42604-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

42604-63-7 / 1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carbaldehyde

Standard CAS: 42604-63-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42604-63-7
Multi CAS
Yes
Molecular Formula
C7H8N2O4
Molecular Weight
184.150000
Exact Mass
184.048407
InChI
InChI=1S/C7H8N2O4/c1-8-5(11)4(3-10)6(12)9(2)7(8)13/h3-4H,1-2H3
InChIKey
NADASDWWUUDZFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
40.49
TPSA
74.76

LogP / Solubility

WLOGP
-1.15
MLOGP
-1.01
XLogP3
-1.1
Consensus LogP
-1.09
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.66

Drug-likeness / Medicinal Chemistry

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

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