![CAS 1630906-99-8 Methyl trans-3-aMinobicyclo[2.2.2]octane-2-carboxylate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02704773.gif)
CAS RN: 1630906-99-8
Methyl trans-3-aMinobicyclo[2.2.2]octane-2-carboxylate hydrochloride
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1630906-99-8
- Purity/Analytical Methods: >99.0%
1630906-99-8 / methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
Basic Information
CAS
1630906-99-8
Multi CAS
No
Molecular Formula
C10H18ClNO2
Molecular Weight
219.710000
Exact Mass
219.102607
SMILES
COC(=O)[C@@H]1[C@H](C2CCC1CC2)N.Cl
InChI
InChI=1S/C10H17NO2.ClH/c1-13-10(12)8-6-2-4-7(5-3-6)9(8)11;/h6-9H,2-5,11H2,1H3;1H/t6?,7?,8-,9-;/m0./s1
InChIKey
WMXDQFWQOGJYEQ-DPRHYWCPSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.18
TPSA
52.32
LogP / Solubility
WLOGP
1.34
MLOGP
1.19
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.11
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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