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CAS 1052405-08-9 1,2,3,6-tetrahydro-2,6-dioxopyriMidin-4-carbaldehyde hydrate molecular structure lightbox
CAS RN: 1052405-08-9

1,2,3,6-tetrahydro-2,6-dioxopyriMidin-4-carbaldehyde hydrate

  • Product code: SSC-006952
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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 1052405-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1052405-08-9 / 2,4-dioxo-1H-pyrimidine-6-carbaldehyde;hydrate

6-formyluracil monohydrate | 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate | 6-Formyl-uracil monohydrate

Standard CAS: 1052405-08-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052405-08-9
Multi CAS
Yes
Molecular Formula
C5H6N2O4
Molecular Weight
158.110000
Exact Mass
158.032757
SMILES
C1=C(NC(=O)NC1=O)C=O.O
InChI
InChI=1S/C5H4N2O3.H2O/c8-2-3-1-4(9)7-5(10)6-3;/h1-2H,(H2,6,7,9,10);1H2
InChIKey
FFSRLRNGSZKHTN-UHFFFAOYSA-N
Synonyms
6-formyluracil monohydrate 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate 6-Formyl-uracil monohydrate MFCD03002359 uracil-6-carboxaldehyde monohydrate

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
36.68
TPSA
114.29

LogP / Solubility

WLOGP
-1.95
MLOGP
-1.72
XLogP3
-1.95
Consensus LogP
-1.87
Log S (ESOL)
0.07
Class (ESOL)
Highly soluble
Log S (Ali)
0.55
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.81
Class (SILICOS-IT)
Highly 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)
-5.07

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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