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CAS 108437-46-3 9-(phenylmethyl)-3,9-Diazabicyclo[4.2.1]nonane molecular structure lightbox
CAS RN: 108437-46-3

9-(phenylmethyl)-3,9-Diazabicyclo[4.2.1]nonane

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250908 100mg / 250mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS108437-46-3
  • Purity/Analytical Methods: >99.0%
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108437-46-3 / 9-benzyl-3,9-diazabicyclo[4.2.1]nonane

9-benzyl-3,9-diazabicyclo[4.2.1]nonane | 9-Benzyl-3,9-diazabicyclo(4.2.1)nonane | RefChem:549209

Standard CAS: 108437-46-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108437-46-3
Multi CAS
Yes
Molecular Formula
C14H20N2
Molecular Weight
216.320000
Exact Mass
216.162649
SMILES
C1CC2CNCCC1N2CC3=CC=CC=C3
InChI
InChI=1S/C14H20N2/c1-2-4-12(5-3-1)11-16-13-6-7-14(16)10-15-9-8-13/h1-5,13-15H,6-11H2
InChIKey
WJNTXJZFBOWQPF-UHFFFAOYSA-N
Synonyms
9-benzyl-3,9-diazabicyclo[4.2.1]nonane 9-Benzyl-3,9-diazabicyclo(4.2.1)nonane RefChem:549209 843-432-2 3,9-Diazabicyclo[4.2.1]nonane, 9-(phenylmethyl)-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.28
TPSA
15.27

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.61

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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