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CAS 20965-15-5 3,6-Diazabicyclo[3.1.0]hexane,3-(phenylmethyl)-(9CI) molecular structure lightbox
CAS RN: 20965-15-5

3,6-Diazabicyclo[3.1.0]hexane,3-(phenylmethyl)-(9CI)

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Batchno.20250708 1g Out of stock Inquiry
  • Product code: starshine_CAS20965-15-5
  • Purity/Analytical Methods: >99.0%
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20965-15-5 / 3-benzyl-3,6-diazabicyclo[3.1.0]hexane

Standard CAS: 20965-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20965-15-5
Multi CAS
No
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
SMILES
C1C2C(N2)CN1CC3=CC=CC=C3
InChI
InChI=1S/C11H14N2/c1-2-4-9(5-3-1)6-13-7-10-11(8-13)12-10/h1-5,10-12H,6-8H2
InChIKey
ULXQPXMCODDEEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.43
TPSA
25.18

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
1
Consensus LogP
0.86
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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