CAS RN: 17966-71-1
BZ-ORN-OH
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.20250913 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS17966-71-1
- Purity/Analytical Methods: >99.0%
17966-71-1 / (2S)-5-amino-2-benzamidopentanoic acid
Basic Information
CAS
17966-71-1
Multi CAS
No
Molecular Formula
C12H16N2O3
Molecular Weight
236.270000
Exact Mass
236.116092
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCCN)C(=O)O
InChI
InChI=1S/C12H16N2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKey
PKONOCQSEOHHJW-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.62
TPSA
92.42
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
-1.7
Consensus LogP
-0.18
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.42
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)
-3.73
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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