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CAS 514800-77-2 3-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-4-METHOXY-BENZALDEHYDE molecular structure lightbox
CAS RN: 514800-77-2

3-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-4-METHOXY-BENZALDEHYDE

  • Product code: SSC-158326
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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 514800-77-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Hong Kong Inquiry

514800-77-2 / 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Standard CAS: 514800-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
514800-77-2
Multi CAS
No
Molecular Formula
C14H15N3O4
Molecular Weight
289.290000
Exact Mass
289.106256
InChI
InChI=1S/C14H15N3O4/c1-9-14(17(19)20)10(2)16(15-9)7-12-6-11(8-18)4-5-13(12)21-3/h4-6,8H,7H2,1-3H3
InChIKey
LGQORZMQGBSBIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
75.84
TPSA
87.26

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

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
2.5

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