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CAS 351351-06-9 cis-2-(Diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalate salt molecular structure lightbox
CAS RN: 351351-06-9

cis-2-(Diphenylmethyl)-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine oxalate salt

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250201 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS351351-06-9
  • Purity/Analytical Methods: >99.0%
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351351-06-9 / 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid

Standard CAS: 351351-06-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
351351-06-9
Multi CAS
Yes
Molecular Formula
C29H31In2O4
Molecular Weight
598.500000
Exact Mass
598.132860
InChI
InChI=1S/C27H29IN2.C2H2O4/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27,29H,15-19H2;(H,3,4)(H,5,6)
InChIKey
VHLWXEPQCNQPNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
147.87
TPSA
89.87

LogP / Solubility

WLOGP
4.83
MLOGP
4.3
XLogP3
4.83
Consensus LogP
4.65
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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