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CAS 214470-57-2 Methyl 4-(3-chloropropoxy)-5-Methoxy-2-nitrobenzoate molecular structure lightbox
CAS RN: 214470-57-2

Methyl 4-(3-chloropropoxy)-5-Methoxy-2-nitrobenzoate

  • Product code: SSC-102823
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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 214470-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

214470-57-2 / methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate

Standard CAS: 214470-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214470-57-2
Multi CAS
No
Molecular Formula
C12H14ClNO6
Molecular Weight
303.690000
Exact Mass
303.050965
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OCCCCl
InChI
InChI=1S/C12H14ClNO6/c1-18-10-6-8(12(15)19-2)9(14(16)17)7-11(10)20-5-3-4-13/h6-7H,3-5H2,1-2H3
InChIKey
UMBVDMOFTQTPPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
71.82
TPSA
87.9

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
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
1.5

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