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CAS 31309-38-3 2-HYDROXY-5-NITRONICOTINONITRILE molecular structure lightbox
CAS RN: 31309-38-3

2-HYDROXY-5-NITRONICOTINONITRILE

  • Product code: SSC-136632
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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 31309-38-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

31309-38-3 / 5-nitro-2-oxo-1H-pyridine-3-carbonitrile

Standard CAS: 31309-38-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31309-38-3
Multi CAS
Yes
Molecular Formula
C6H3N3O3
Molecular Weight
165.110000
Exact Mass
165.017441
InChI
InChI=1S/C6H3N3O3/c7-2-4-1-5(9(11)12)3-8-6(4)10/h1,3H,(H,8,10)
InChIKey
HLQZJYLEGMYYBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.43
TPSA
99.79

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
XLogP3
-0.3
Consensus LogP
-0.01
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.62

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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