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CAS 1874244-27-5 1,2-Benzenediamine, N1,N2-bis[4-(1,1-dimethylethyl)phenyl]- molecular structure lightbox
CAS RN: 1874244-27-5

1,2-Benzenediamine, N1,N2-bis[4-(1,1-dimethylethyl)phenyl]-

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250123 100mg In stock Shanghai Inquiry
Batchno.20250614 1g In stock Shanghai Inquiry
Batchno.20250715 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1874244-27-5
  • Purity/Analytical Methods: >99.0%
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1874244-27-5 / 1-N,2-N-bis(4-tert-butylphenyl)benzene-1,2-diamine

Standard CAS: 1874244-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1874244-27-5
Multi CAS
No
Molecular Formula
C26H32N2
Molecular Weight
372.500000
Exact Mass
372.256549
SMILES
CC(C)(C)C1=CC=C(C=C1)NC2=CC=CC=C2NC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C26H32N2/c1-25(2,3)19-11-15-21(16-12-19)27-23-9-7-8-10-24(23)28-22-17-13-20(14-18-22)26(4,5)6/h7-18,27-28H,1-6H3
InChIKey
FZYYWQKKBAOIKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
123.29
TPSA
24.06

LogP / Solubility

WLOGP
7.77
MLOGP
6.86
XLogP3
8.3
Consensus LogP
7.64
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
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
Yes
Log Kp (skin permeation)
0.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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