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CAS 603-67-8 Diethyl nitromalonate molecular structure lightbox
CAS RN: 603-67-8

Diethyl nitromalonate

  • Product code: SSC-168868
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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: ≥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 603-67-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

603-67-8 / diethyl 2-nitropropanedioate

Standard CAS: 603-67-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
603-67-8
Multi CAS
Yes
Molecular Formula
C7H11NO6
Molecular Weight
205.170000
Exact Mass
205.058637
InChI
InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
InChIKey
DAKKWKYIQGMKOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
44.05
TPSA
95.74

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.21
XLogP3
1
Consensus LogP
0.18
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-4.14

Drug-likeness / Medicinal Chemistry

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

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