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CAS 53967-72-9 3′-Hydroxy-2′-nitroacetophenone molecular structure lightbox
CAS RN: 53967-72-9

3′-Hydroxy-2′-nitroacetophenone

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250704 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-161404
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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: 25g
  • Available purity: ＞97%
  • 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 53967-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

53967-72-9 / 2-aminoterephthalic acid

Standard CAS: 53967-72-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53967-72-9
Multi CAS
Yes
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
InChI
InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-4,11H,1H3
InChIKey
BZNKOXMJWOAKKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
44.77
TPSA
100.62

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
1.6
Consensus LogP
0.95
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.35

Drug-likeness / Medicinal Chemistry

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

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