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CAS 514800-99-8 4-METHOXY-3-(4-NITRO-PYRAZOL-1-YLMETHYL)-BENZALDEHYDE molecular structure lightbox
CAS RN: 514800-99-8

4-METHOXY-3-(4-NITRO-PYRAZOL-1-YLMETHYL)-BENZALDEHYDE

  • Product code: SSC-158330
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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: 0.25g
  • 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 514800-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shanghai Inquiry

514800-99-8 / 4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde

Standard CAS: 514800-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
514800-99-8
Multi CAS
No
Molecular Formula
C12H11N3O4
Molecular Weight
261.230000
Exact Mass
261.074956
InChI
InChI=1S/C12H11N3O4/c1-19-12-3-2-9(8-16)4-10(12)6-14-7-11(5-13-14)15(17)18/h2-5,7-8H,6H2,1H3
InChIKey
XMSJDGSKTKNJLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
66.36
TPSA
87.26

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.1
Consensus LogP
1.41
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

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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