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CAS 97234-97-4 5-Bromo-4(3H)-pyrimidinonehemisulfate molecular structure lightbox
CAS RN: 97234-97-4

5-Bromo-4(3H)-pyrimidinonehemisulfate

  • Product code: SSC-212234
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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 97234-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

97234-97-4 / bis(5-bromo-1H-pyrimidin-6-one);sulfuric acid

Standard CAS: 97234-97-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97234-97-4
Multi CAS
Yes
Molecular Formula
C8H8BR2N4O6S
Molecular Weight
448.050000
Exact Mass
447.851080
InChI
InChI=1S/2C4H3BrN2O.H2O4S/c2*5-3-1-6-2-7-4(3)8;1-5(2,3)4/h2*1-2H,(H,6,7,8);(H2,1,2,3,4)
InChIKey
RPCRMCXPPVJQKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
79.29
TPSA
166.1

LogP / Solubility

WLOGP
0.41
MLOGP
0.39
XLogP3
0.41
Consensus LogP
0.4
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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