![CAS 176199-48-7 Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/176199-48-7.gif)
CAS RN: 176199-48-7
Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1S,2S,5R,6S)- (9CI)
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260301 | 1mg / 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS176199-48-7
- Purity/Analytical Methods: >99.0%
176199-48-7 / (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Basic Information
CAS
176199-48-7
Multi CAS
No
Molecular Formula
C8H11NO4
Molecular Weight
185.180000
Exact Mass
185.068808
SMILES
C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N
InChI
InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
InChIKey
VTAARTQTOOYTES-RGDLXGNYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.89
TPSA
100.62
LogP / Solubility
WLOGP
-0.49
MLOGP
-0.43
XLogP3
-3.2
Consensus LogP
-1.37
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
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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