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CAS 1006953-87-2 AKOS B016778 molecular structure lightbox
CAS RN: 1006953-87-2

AKOS B016778

  • Product code: SSC-001361
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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 1006953-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

1006953-87-2 / 4-[(4-nitropyrazol-1-yl)methoxy]benzaldehyde

4-[(4-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde | 4-[(4-nitropyrazol-1-yl)methoxy]benzaldehyde | MFCD04967837

Standard CAS: 1006953-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006953-87-2
Multi CAS
No
Molecular Formula
C11H9N3O4
Molecular Weight
247.210000
Exact Mass
247.059306
SMILES
C1=CC(=CC=C1C=O)OCN2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O4/c15-7-9-1-3-11(4-2-9)18-8-13-6-10(5-12-13)14(16)17/h1-7H,8H2
InChIKey
VGZNRJOTGMXALE-UHFFFAOYSA-N
Synonyms
4-[(4-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde 4-[(4-nitropyrazol-1-yl)methoxy]benzaldehyde MFCD04967837 4-((4-Nitro-1H-pyrazol-1-yl)methoxy)benzaldehyde AKOS B016778

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
61.34
TPSA
87.26

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.2
Consensus LogP
1.43
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-3.06

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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