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CAS 42564-41-0 4-METHYLAMINO-3-NITRO-BENZALDEHYDE molecular structure lightbox
CAS RN: 42564-41-0

4-METHYLAMINO-3-NITRO-BENZALDEHYDE

  • Product code: SSC-150886
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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 42564-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

42564-41-0 / 4-(methylamino)-3-nitrobenzaldehyde

Standard CAS: 42564-41-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42564-41-0
Multi CAS
No
Molecular Formula
C8H8N2O3
Molecular Weight
180.160000
Exact Mass
180.053492
InChI
InChI=1S/C8H8N2O3/c1-9-7-3-2-6(5-11)4-8(7)10(12)13/h2-5,9H,1H3
InChIKey
PUJBBHWWDARUJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.03
TPSA
72.24

LogP / Solubility

WLOGP
1.45
MLOGP
1.27
XLogP3
1.8
Consensus LogP
1.51
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-2.79

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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