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CAS 438221-71-7 5-(4-CHLORO-2-NITRO-PHENOXYMETHYL)-FURAN-2-CARBALDEHYDE molecular structure lightbox
CAS RN: 438221-71-7

5-(4-CHLORO-2-NITRO-PHENOXYMETHYL)-FURAN-2-CARBALDEHYDE

  • Product code: SSC-151901
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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 438221-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

438221-71-7 / 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carbaldehyde

Standard CAS: 438221-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
438221-71-7
Multi CAS
No
Molecular Formula
C12H8CLNO5
Molecular Weight
281.650000
Exact Mass
281.009100
InChI
InChI=1S/C12H8ClNO5/c13-8-1-4-12(11(5-8)14(16)17)18-7-10-3-2-9(6-15)19-10/h1-6H,7H2
InChIKey
FERBOZBUTUXYOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
66.53
TPSA
82.58

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
2.7
Consensus LogP
2.93
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.14

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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