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CAS 98130-58-6 1H-Pyrrole-3,4-dicarbonitrile, 2-amino-5-bromo- molecular structure lightbox
CAS RN: 98130-58-6

1H-Pyrrole-3,4-dicarbonitrile, 2-amino-5-bromo-

  • Product code: SSC-212551
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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 98130-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

98130-58-6 / 2-amino-5-bromo-1H-pyrrole-3,4-dicarbonitrile

Standard CAS: 98130-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98130-58-6
Multi CAS
No
Molecular Formula
BC6H3Rn4
Molecular Weight
211.020000
Exact Mass
209.954110
InChI
InChI=1S/C6H3BrN4/c7-5-3(1-8)4(2-9)6(10)11-5/h11H,10H2
InChIKey
YOKMIDCZQYUXOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.34
TPSA
89.39

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.4
Consensus LogP
1.16
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.22

Drug-likeness / Medicinal Chemistry

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

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