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CAS 57718-47-5 N1-(1-BENZYL-4-PIPERIDYL)BENZENE-1,2-DIAMINE molecular structure lightbox
CAS RN: 57718-47-5

N1-(1-BENZYL-4-PIPERIDYL)BENZENE-1,2-DIAMINE

  • Product code: SSC-165912
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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: 5g
  • 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 57718-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

57718-47-5 / 2-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine

Standard CAS: 57718-47-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57718-47-5
Multi CAS
Yes
Molecular Formula
C18H23N3
Molecular Weight
281.400000
Exact Mass
281.189198
InChI
InChI=1S/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2
InChIKey
MHXACMFKKGZLNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.22
TPSA
41.29

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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