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CAS 68719-87-9 diMethyl 2-(5-nitropyridin-2-yl)Malonate molecular structure lightbox
CAS RN: 68719-87-9

diMethyl 2-(5-nitropyridin-2-yl)Malonate

  • Product code: SSC-178411
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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 68719-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

68719-87-9 / dimethyl 2-(5-nitro-2-pyridinyl)propanedioate

Standard CAS: 68719-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68719-87-9
Multi CAS
No
Molecular Formula
C10H10N2O6
Molecular Weight
254.200000
Exact Mass
254.053886
InChI
InChI=1S/C10H10N2O6/c1-17-9(13)8(10(14)18-2)7-4-3-6(5-11-7)12(15)16/h3-5,8H,1-2H3
InChIKey
VTEVSGUDKFSYGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
57.66
TPSA
108.63

LogP / Solubility

WLOGP
0.42
MLOGP
0.38
XLogP3
0.6
Consensus LogP
0.47
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-3.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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