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CAS 72802-41-6 2-HYDROXY-1-(3-NITROPHENYL)-1-ETHANONE molecular structure lightbox
CAS RN: 72802-41-6

2-HYDROXY-1-(3-NITROPHENYL)-1-ETHANONE

  • Product code: SSC-182301
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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: 5g
  • 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 72802-41-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

72802-41-6 / 2-hydroxy-1-(3-nitrophenyl)ethanone

Standard CAS: 72802-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72802-41-6
Multi CAS
No
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
InChI
InChI=1S/C8H7NO4/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-4,10H,5H2
InChIKey
DQOFDYBDBHDTPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.51
TPSA
80.44

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
0.8
Consensus LogP
0.75
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-3.28

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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