CAS RN: 1808097-71-3
(S)-Benzyl 6-(hydroxymethyl)-5,6-dihydropyridine-1(2H)-carboxylate
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.20260226 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1808097-71-3
- Purity/Analytical Methods: >99.0%
1808097-71-3 / benzyl (2S)-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
Basic Information
CAS
1808097-71-3
Multi CAS
No
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
SMILES
C1C=CCN([C@@H]1CO)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-7,13,16H,8-11H2/t13-/m0/s1
InChIKey
KNESSVMWPUAPEL-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.96
TPSA
49.77
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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