![CAS 1159822-23-7 8-(Benzyloxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1159822-23-7.gif)
CAS RN: 1159822-23-7
8-(Benzyloxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251211 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1159822-23-7
- Purity/Analytical Methods: >99.0%
1159822-23-7 / 8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
(1R,3s,5S)-8-((Benzyloxy)carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid | CS-0356372 | EN300-12580478
Basic Information
CAS
1159822-23-7
Multi CAS
Yes
Molecular Formula
C16H19NO4
Molecular Weight
289.330000
Exact Mass
289.131408
SMILES
C1CC2CC(CC1N2C(=O)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H19NO4/c18-15(19)12-8-13-6-7-14(9-12)17(13)16(20)21-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,18,19)
InChIKey
GGRXHCDVNPOPQW-UHFFFAOYSA-N
Synonyms
(1R,3s,5S)-8-((Benzyloxy)carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CS-0356372
EN300-12580478
(1R,3R,5S)-8-[(BENZYLOXY)CARBONYL]-8-AZABICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID
8-Azabicyclo[3.2.1]octane-3,8-dicarboxylic acid, 8-(phenylmethyl) ester, (3-exo)-
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.64
TPSA
66.84
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.3
Consensus LogP
2.43
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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