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CAS 4117-90-2 N1,N1-bis(4-aMinophenyl)benzene-1,4-diaMine molecular structure lightbox
CAS RN: 4117-90-2

N1,N1-bis(4-aMinophenyl)benzene-1,4-diaMine

  • Product code: SSC-149572
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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 4117-90-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

4117-90-2 / 4-N-(4-aminophenyl)-4-N-phenylbenzene-1,4-diamine

Standard CAS: 4117-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4117-90-2
Multi CAS
No
Molecular Formula
C18H17N3
Molecular Weight
275.300000
Exact Mass
275.142248
InChI
InChI=1S/C18H17N3/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H,19-20H2
InChIKey
YFBMJEBQWQBRQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.95
TPSA
55.28

LogP / Solubility

WLOGP
4.32
MLOGP
3.81
XLogP3
4.4
Consensus LogP
4.18
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33

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
No
Synthetic Accessibility
2.5

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