CAS RN: 13595-17-0
4-aminobicyclo(2,2,2)octane-1-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-044509
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
13595-17-0 / 4-aminobicyclo[2.2.2]octane-1-carboxylic acid
Basic Information
CAS
13595-17-0
Multi CAS
No
Molecular Formula
C9H15NO2
Molecular Weight
169.220000
Exact Mass
169.110279
SMILES
C1CC2(CCC1(CC2)C(=O)O)N
InChI
InChI=1S/C9H15NO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6,10H2,(H,11,12)
InChIKey
ITNWSEKOBRDGLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.69
TPSA
63.32
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
-2.1
Consensus LogP
0.0000
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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