CAS RN: 2172854-61-2
(S)-AMINO-NAPHTHALEN-2-YL-ACETIC ACID HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260111 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2172854-61-2
- Purity/Analytical Methods: >99.0%
2172854-61-2 / (2S)-2-amino-2-naphthalen-2-ylacetic acid;hydrochloride
Basic Information
CAS
2172854-61-2
Multi CAS
No
Molecular Formula
C12H12ClNO2
Molecular Weight
237.680000
Exact Mass
237.055656
SMILES
C1=CC=C2C=C(C=CC2=C1)[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C12H11NO2.ClH/c13-11(12(14)15)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7,11H,13H2,(H,14,15);1H/t11-;/m0./s1
InChIKey
BGWXXGCAWFXWAO-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.76
TPSA
63.32
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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