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CAS 53786-45-1 ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate molecular structure lightbox
CAS RN: 53786-45-1

ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate

  • Product code: SSC-161177
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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 53786-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

53786-45-1 / ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate

Standard CAS: 53786-45-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53786-45-1
Multi CAS
Yes
Molecular Formula
C14H20CLN3O2
Molecular Weight
297.780000
Exact Mass
297.124405
InChI
InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3
InChIKey
PPCPQDDCMQRJLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.1
TPSA
67.59

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

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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