Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
258518-56-8 / 5-(6-methoxynaphthalen-2-yl)-1H-pyrazole
Basic Information
CAS
258518-56-8
Multi CAS
No
Molecular Formula
C14H12N2O
Molecular Weight
224.260000
Exact Mass
224.094963
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C3=CC=NN3
InChI
InChI=1S/C14H12N2O/c1-17-13-5-4-10-8-12(3-2-11(10)9-13)14-6-7-15-16-14/h2-9H,1H3,(H,15,16)
InChIKey
JWJAVRXSBWYMIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.08
TPSA
37.91
LogP / Solubility
WLOGP
3.24
MLOGP
2.85
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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