![CAS 180465-02-5 (S)-3-(Amino(carboxy)methyl)bicyclo[1.1.1]pentane-1-carboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/180465-02-5.gif)
CAS RN: 180465-02-5
(S)-3-(Amino(carboxy)methyl)bicyclo[1.1.1]pentane-1-carboxylicacid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251129 | 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS180465-02-5
- Purity/Analytical Methods: >99.0%
180465-02-5 / 3-[(S)-amino(carboxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Basic Information
CAS
180465-02-5
Multi CAS
No
Molecular Formula
C8H11NO4
Molecular Weight
185.180000
Exact Mass
185.068808
SMILES
C1C2(CC1(C2)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C8H11NO4/c9-4(5(10)11)7-1-8(2-7,3-7)6(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)/t4-,7?,8?/m1/s1
InChIKey
KNSHLWJBSDBBRH-XOJFDHPMSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.96
TPSA
100.62
LogP / Solubility
WLOGP
-0.35
MLOGP
-0.31
XLogP3
-3.3
Consensus LogP
-1.32
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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