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CAS 928769-12-4 N,N’-Bis[3-(2-methoxyphenyl)-2-hydroxybenzyl](1R,2R)-1,2-cyclohexanediamine molecular structure lightbox
CAS RN: 928769-12-4

N,N’-Bis[3-(2-methoxyphenyl)-2-hydroxybenzyl](1R,2R)-1,2-cyclohexanediamine

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 100mg Out of stock Inquiry
Batchno.20260511 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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Batchno.20250216 250mg Out of stock Inquiry
  • Product code: starshine_CAS928769-12-4
  • Purity/Analytical Methods: >99.0%
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928769-12-4 / 2-[[[(1R,2R)-2-[[2-hydroxy-3-(2-methoxyphenyl)phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methoxyphenyl)phenol

Standard CAS: 928769-12-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
928769-12-4
Multi CAS
Yes
Molecular Formula
C34H38N2O4
Molecular Weight
538.700000
Exact Mass
538.283158
InChI
InChI=1S/C34H38N2O4/c1-39-31-19-7-3-13-25(31)27-15-9-11-23(33(27)37)21-35-29-17-5-6-18-30(29)36-22-24-12-10-16-28(34(24)38)26-14-4-8-20-32(26)40-2/h3-4,7-16,19-20,29-30,35-38H,5-6,17-18,21-22H2,1-2H3/t29-,30-/m1/s1
InChIKey
KLFGSBSWRBEISW-LOYHVIPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
159.91
TPSA
82.98

LogP / Solubility

WLOGP
6.64
MLOGP
5.88
XLogP3
6.2
Consensus LogP
6.24
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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