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CAS 2138302-17-5 4-Chloro-3-(3-methoxypropoxy)-5-nitrobenzamide molecular structure lightbox
CAS RN: 2138302-17-5

4-Chloro-3-(3-methoxypropoxy)-5-nitrobenzamide

  • Product code: SSC-102448
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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: 1g
  • 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 2138302-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2138302-17-5 / 4-chloro-3-(3-methoxypropoxy)-5-nitrobenzamide

Standard CAS: 2138302-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2138302-17-5
Multi CAS
No
Molecular Formula
C11H13ClN2O5
Molecular Weight
288.680000
Exact Mass
288.051299
SMILES
COCCCOC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C11H13ClN2O5/c1-18-3-2-4-19-9-6-7(11(13)15)5-8(10(9)12)14(16)17/h5-6H,2-4H2,1H3,(H2,13,15)
InChIKey
PNXWODLDHZRKJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.61
TPSA
104.69

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.57
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

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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