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CAS 139244-00-1 2-bromo-6-mercaptopurine molecular structure lightbox
CAS RN: 139244-00-1

2-bromo-6-mercaptopurine

  • Product code: SSC-049681
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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 139244-00-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

139244-00-1 / 2-bromo-3,7-dihydropurine-6-thione

Standard CAS: 139244-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139244-00-1
Multi CAS
No
Molecular Formula
C5H3BrN4S
Molecular Weight
231.080000
Exact Mass
229.926180
SMILES
C1=NC2=C(N1)C(=S)N=C(N2)Br
InChI
InChI=1S/C5H3BrN4S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKey
FAQOJEGXUUBBIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.77
TPSA
57.36

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.6
Consensus LogP
1.65
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

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

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