CAS RN: 1215711-91-3
N–Acetyl-5-methoxykynurenamine, Hydrochloride
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.20251217 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1215711-91-3
- Purity/Analytical Methods: >99.0%
1215711-91-3 / N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]acetamide;hydrochloride
Basic Information
CAS
1215711-91-3
Multi CAS
No
Molecular Formula
C12H17ClN2O3
Molecular Weight
272.730000
Exact Mass
272.092770
SMILES
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)N.Cl
InChI
InChI=1S/C12H16N2O3.ClH/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13;/h3-4,7H,5-6,13H2,1-2H3,(H,14,15);1H
InChIKey
JMBYMENFYWCJRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.29
TPSA
81.42
LogP / Solubility
WLOGP
1.41
MLOGP
1.25
XLogP3
1.41
Consensus LogP
1.36
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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