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CAS 89684-58-2 1-(2,4-dihydroxy-3-nitrophenyl)ethanone molecular structure lightbox
CAS RN: 89684-58-2

1-(2,4-dihydroxy-3-nitrophenyl)ethanone

  • Product code: SSC-201725
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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 89684-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

89684-58-2 / 1-(2,4-dihydroxy-3-nitrophenyl)ethanone

Standard CAS: 89684-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89684-58-2
Multi CAS
No
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
InChI
InChI=1S/C8H7NO5/c1-4(10)5-2-3-6(11)7(8(5)12)9(13)14/h2-3,11-12H,1H3
InChIKey
UIRUEYNZXBZBDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
46.43
TPSA
100.67

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
2
Consensus LogP
1.42
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-3.06

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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