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CAS 49721-45-1 4,5,6-TRIAMINOPYRIMIDINE SULFATE molecular structure lightbox
CAS RN: 49721-45-1

4,5,6-TRIAMINOPYRIMIDINE SULFATE

  • Product code: SSC-156007
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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: ＞97%
  • 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 49721-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

49721-45-1 / pyrimidine-4,5,6-triamine;sulfuric acid

Standard CAS: 49721-45-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49721-45-1
Multi CAS
Yes
Molecular Formula
C4H9N5O4S
Molecular Weight
223.210000
Exact Mass
223.037525
InChI
InChI=1S/C4H7N5.H2O4S/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4)
InChIKey
RKJICTKHLYLPLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
H-bond acceptors
7
H-bond donors
5
Molar refractivity
49.45
TPSA
178.44

LogP / Solubility

WLOGP
-1.43
MLOGP
-1.26
XLogP3
-1.43
Consensus LogP
-1.37
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.08
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)
-5.1

Drug-likeness / Medicinal Chemistry

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

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