CAS RN: 2419-53-6
synthesis-021-HCl
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251130 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS2419-53-6
- Purity/Analytical Methods: >99.0%
2419-53-6 / benzyl 2,5-diamino-5-oxopentanoate;hydrochloride
Basic Information
CAS
2419-53-6
Multi CAS
No
Molecular Formula
C12H17ClN2O3
Molecular Weight
272.730000
Exact Mass
272.092770
SMILES
C1=CC=C(C=C1)COC(=O)C(CCC(=O)N)N.Cl
InChI
InChI=1S/C12H16N2O3.ClH/c13-10(6-7-11(14)15)12(16)17-8-9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H2,14,15);1H/t10-;/m0./s1
InChIKey
VWUBGABLTZAUKP-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.89
TPSA
95.41
LogP / Solubility
WLOGP
0.74
MLOGP
0.66
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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