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CAS 284679-97-6 3-Nitro-4-(1-pyrrolidino)benzaldehyde molecular structure lightbox
CAS RN: 284679-97-6

3-Nitro-4-(1-pyrrolidino)benzaldehyde

  • Product code: SSC-129838
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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 284679-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

284679-97-6 / 3-nitro-4-pyrrolidin-1-ylbenzaldehyde

Standard CAS: 284679-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
284679-97-6
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
InChI
InChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
InChIKey
AONHBESCCBXPAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.93
TPSA
63.45

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-2.64

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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