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CAS 13603-45-7 4-HYDROXY-3-NITRO-2,6-DIMETHYLPYRIDINE molecular structure lightbox
CAS RN: 13603-45-7

4-HYDROXY-3-NITRO-2,6-DIMETHYLPYRIDINE

  • Product code: SSC-044651
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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 13603-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

13603-45-7 / 2,6-dimethyl-3-nitro-1H-pyridin-4-one

Standard CAS: 13603-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13603-45-7
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
SMILES
CC1=CC(=O)C(=C(N1)C)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O3/c1-4-3-6(10)7(9(11)12)5(2)8-4/h3H,1-2H3,(H,8,10)
InChIKey
PKAUZTQOCSCVLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.19
TPSA
76

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

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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