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CAS 1260230-92-9 (3-benzyl-3-aza-bicyclo[3.3.1]non-9-yl)-amine molecular structure lightbox
CAS RN: 1260230-92-9

(3-benzyl-3-aza-bicyclo[3.3.1]non-9-yl)-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1260230-92-9
  • Purity/Analytical Methods: >99.0%
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1260230-92-9 / tert-butyl (1R,5S)-9-amino-3-azabicyclo[3.3.1]nonane-3-carboxylate

Standard CAS: 1260230-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260230-92-9
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H](C1)C2N
InChI
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-7-9-5-4-6-10(8-15)11(9)14/h9-11H,4-8,14H2,1-3H3/t9-,10+,11?
InChIKey
QOQQKPHJTZRKSK-ZACCUICWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.61
TPSA
55.56

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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