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CAS 789-07-1 2-NITROPYRENE molecular structure lightbox
CAS RN: 789-07-1

2-NITROPYRENE

  • Product code: SSC-188162
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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 789-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

789-07-1 / 2-nitropyrene

Standard CAS: 789-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
789-07-1
Multi CAS
No
Molecular Formula
C16H9NO2
Molecular Weight
247.250000
Exact Mass
247.063329
InChI
InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H
InChIKey
MAZCGYFIOOIVHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
76.8
TPSA
43.14

LogP / Solubility

WLOGP
4.49
MLOGP
3.96
XLogP3
4.9
Consensus LogP
4.45
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.04

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
2

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