CAS RN: 158053-33-9
3-NAPHTHALEN-2-YL-3-OXO-PROPIONIC ACID METHYL ESTER
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.20250615 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS158053-33-9
- Purity/Analytical Methods: >99.0%
158053-33-9 / methyl 3-naphthalen-2-yl-3-oxopropanoate
Basic Information
CAS
158053-33-9
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
COC(=O)CC(=O)C1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C14H12O3/c1-17-14(16)9-13(15)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3
InChIKey
GSGIHNDYVVJGHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.91
TPSA
43.37
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.59
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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