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CAS 1890112-76-1 Dimethyldiphenylene-3-base amine molecular structure lightbox
CAS RN: 1890112-76-1

Dimethyldiphenylene-3-base amine

  • Product code: SSC-088098
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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: ＞97%
  • 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 1890112-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1890112-76-1 / 2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline

Standard CAS: 1890112-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1890112-76-1
Multi CAS
No
Molecular Formula
C26H23N
Molecular Weight
349.500000
Exact Mass
349.183050
SMILES
CC1=C(C=C(C=C1)C2=CC=CC=C2)NC3=C(C=CC(=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C26H23N/c1-19-13-15-23(21-9-5-3-6-10-21)17-25(19)27-26-18-24(16-14-20(26)2)22-11-7-4-8-12-22/h3-18,27H,1-2H3
InChIKey
QVEUDUJIDSHFHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
116.51
TPSA
12.03

LogP / Solubility

WLOGP
7.38
MLOGP
6.51
XLogP3
7.4
Consensus LogP
7.1
Log S (ESOL)
-7.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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