CAS RN: 154564-03-1
H-ASP-PNA HCL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250531 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS154564-03-1
- Purity/Analytical Methods: >99.0%
154564-03-1 / (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid;hydrochloride
Basic Information
CAS
154564-03-1
Multi CAS
No
Molecular Formula
C10H12ClN3O5
Molecular Weight
289.670000
Exact Mass
289.046548
SMILES
C1=CC(=CC=C1NC(=O)[C@H](CC(=O)O)N)[N+](=O)[O-].Cl
InChI
InChI=1S/C10H11N3O5.ClH/c11-8(5-9(14)15)10(16)12-6-1-3-7(4-2-6)13(17)18;/h1-4,8H,5,11H2,(H,12,16)(H,14,15);1H/t8-;/m0./s1
InChIKey
VVZGJGYVGBGMRI-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69.2
TPSA
135.56
LogP / Solubility
WLOGP
0.76
MLOGP
0.68
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-3.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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