CAS RN: 1391405-13-2
METHYL (3S)-3-AMINO-3-(4-PYRIDYL)PROPANOATE DIHYDROCHLORIDE
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.20250321 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391405-13-2
- Purity/Analytical Methods: >99.0%
1391405-13-2 / methyl (3S)-3-amino-3-pyridin-4-ylpropanoate;dihydrochloride
Basic Information
CAS
1391405-13-2
Multi CAS
No
Molecular Formula
C9H14Cl2N2O2
Molecular Weight
253.120000
Exact Mass
252.043233
SMILES
COC(=O)C[C@@H](C1=CC=NC=C1)N.Cl.Cl
InChI
InChI=1S/C9H12N2O2.2ClH/c1-13-9(12)6-8(10)7-2-4-11-5-3-7;;/h2-5,8H,6,10H2,1H3;2*1H/t8-;;/m0../s1
InChIKey
NSTORCLCXFBAKE-JZGIKJSDSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.29
TPSA
65.21
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
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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