Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2876-78-0 / methyl 2-naphthalen-1-ylacetate
Basic Information
CAS
2876-78-0
Multi CAS
No
Molecular Formula
C13H12O2
Molecular Weight
200.230000
Exact Mass
200.083730
SMILES
COC(=O)CC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
InChIKey
YGGXZTQSGNFKPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.67
TPSA
26.3
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
