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CAS 828-87-5 2-BroMo-triphenylene molecular structure lightbox
CAS RN: 828-87-5

2-BroMo-triphenylene

  • Product code: SSC-190852
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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 828-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

828-87-5 / 5-methyl-1-(4-methylphenyl)pyrazole

Standard CAS: 828-87-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
828-87-5
Multi CAS
Yes
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
InChI
InChI=1S/C11H12N2/c1-9-3-5-11(6-4-9)13-10(2)7-8-12-13/h3-8H,1-2H3
InChIKey
MLWAWLUISSQJJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.04
TPSA
17.82

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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

Drug-likeness / Medicinal Chemistry

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

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