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CAS 51673-59-7 1-(2-Nitrophenyl)-1,2-ethanediol molecular structure lightbox
CAS RN: 51673-59-7

1-(2-Nitrophenyl)-1,2-ethanediol

  • Product code: SSC-158620
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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 51673-59-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

51673-59-7 / 1-(2-nitrophenyl)ethane-1,2-diol

Standard CAS: 51673-59-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51673-59-7
Multi CAS
Yes
Molecular Formula
C8H9NO4
Molecular Weight
183.160000
Exact Mass
183.053158
InChI
InChI=1S/C8H9NO4/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8,10-11H,5H2
InChIKey
AYVFQXVSRJXIDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.14
TPSA
83.6

LogP / Solubility

WLOGP
0.62
MLOGP
0.54
XLogP3
0.2
Consensus LogP
0.45
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-3.4

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
2

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