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CAS 64362-41-0 ALPHA-[2-(3′-NITROPYRIDINYL)] DIETHYL MALONATE molecular structure lightbox
CAS RN: 64362-41-0

ALPHA-[2-(3′-NITROPYRIDINYL)] DIETHYL MALONATE

  • Product code: SSC-174135
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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: ＞97%
  • 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 64362-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

64362-41-0 / diethyl 2-(3-nitro-2-pyridinyl)propanedioate

Standard CAS: 64362-41-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64362-41-0
Multi CAS
Yes
Molecular Formula
C12H14N2O6
Molecular Weight
282.250000
Exact Mass
282.085186
InChI
InChI=1S/C12H14N2O6/c1-3-19-11(15)9(12(16)20-4-2)10-8(14(17)18)6-5-7-13-10/h5-7,9H,3-4H2,1-2H3
InChIKey
IMGOJADWUZXLFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
66.9
TPSA
108.63

LogP / Solubility

WLOGP
1.2
MLOGP
1.07
XLogP3
1.4
Consensus LogP
1.22
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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