CAS RN: 191157-01-4
BENZYL 6-HYDROXYNICOTINATE
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.20260315 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS191157-01-4
- Purity/Analytical Methods: >99.0%
191157-01-4 / benzyl 6-oxo-1H-pyridine-3-carboxylate
Basic Information
CAS
191157-01-4
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
SMILES
C1=CC=C(C=C1)COC(=O)C2=CNC(=O)C=C2
InChI
InChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
InChIKey
HGBIRINXNOIQIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.62
TPSA
59.16
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.52
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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