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CAS 81590-30-9 5-BroMopyriMidin-2(1H)-one hydrobroMide molecular structure lightbox
CAS RN: 81590-30-9

5-BroMopyriMidin-2(1H)-one hydrobroMide

  • Product code: SSC-189997
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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 81590-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

81590-30-9 / 5-bromo-1H-pyrimidin-2-one;hydrobromide

Standard CAS: 81590-30-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81590-30-9
Multi CAS
Yes
Molecular Formula
C4H4BR2N2O
Molecular Weight
255.900000
Exact Mass
255.866990
InChI
InChI=1S/C4H3BrN2O.BrH/c5-3-1-6-4(8)7-2-3;/h1-2H,(H,6,7,8);1H
InChIKey
YCVVNDGBAKEXQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.88
TPSA
45.75

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1.11
Consensus LogP
1.07
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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