![CAS 202187-22-2 Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-amino-, (1S,2S,3R,4R)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/202187-22-2.gif)
CAS RN: 202187-22-2
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-amino-, (1S,2S,3R,4R)- (9CI)
- Product code: SSC-095259
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: 0.05g, 0.1g, 0.25g
- 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.
202187-22-2 / (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid
Basic Information
CAS
202187-22-2
Multi CAS
No
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
SMILES
C1C[C@@H]2C[C@H]1[C@@H]([C@@H]2N)C(=O)O
InChI
InChI=1S/C8H13NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3,9H2,(H,10,11)/t4-,5+,6-,7+/m0/s1
InChIKey
JSYLGUSANAWARQ-BNHYGAARSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.93
TPSA
63.32
LogP / Solubility
WLOGP
0.44
MLOGP
0.39
XLogP3
-1.5
Consensus LogP
-0.22
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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