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CAS 20000-96-8 5-(2-Nitrophenyl)furan-2-carbaldehyde molecular structure lightbox
CAS RN: 20000-96-8

5-(2-Nitrophenyl)furan-2-carbaldehyde

  • Product code: SSC-094147
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20000-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

20000-96-8 / 5-(2-nitrophenyl)furan-2-carbaldehyde

Standard CAS: 20000-96-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20000-96-8
Multi CAS
No
Molecular Formula
C11H7NO4
Molecular Weight
217.180000
Exact Mass
217.037508
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H
InChIKey
QBYRUURYXPVDAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.19
TPSA
73.35

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.3
Consensus LogP
2.44
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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