![CAS 1624261-87-5 tert-Butyl 1-(aMinoMethyl)-6-azaspiro[2.5]octane-6-carboxylate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32723218.gif)
CAS RN: 1624261-87-5
tert-Butyl 1-(aMinoMethyl)-6-azaspiro[2.5]octane-6-carboxylate hydrochloride
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1624261-87-5
- Purity/Analytical Methods: >99.0%
1624261-87-5 / tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
Basic Information
CAS
1624261-87-5
Multi CAS
No
Molecular Formula
C13H25ClN2O2
Molecular Weight
276.800000
Exact Mass
276.160456
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CN.Cl
InChI
InChI=1S/C13H24N2O2.ClH/c1-12(2,3)17-11(16)15-6-4-13(5-7-15)8-10(13)9-14;/h10H,4-9,14H2,1-3H3;1H
InChIKey
FSJXIJBRVLIWDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.88
TPSA
55.56
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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