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CAS 1422344-28-2 3,7-Diaza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1422344-28-2

3,7-Diaza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester

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5 package records0 with current stock1 grade group
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Batchno.20251218 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1422344-28-2
  • Purity/Analytical Methods: >99.0%
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1422344-28-2 / tert-butyl 3,7-diazabicyclo[4.1.0]heptane-3-carboxylate

Standard CAS: 1422344-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422344-28-2
Multi CAS
No
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC(C)(C)OC(=O)N1CCC2C(C1)N2
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-7-8(6-12)11-7/h7-8,11H,4-6H2,1-3H3
InChIKey
ZKVNKUWJMSOPPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.14
TPSA
51.48

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.7
Consensus LogP
0.84
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.24

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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