CAS RN: 756752-29-1
5-Benzyloxy-1H-pyrazole-3-carboxylic acid ethyl ester
- Product code: SSC-185111
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
756752-29-1 / ethyl 3-phenylmethoxy-1H-pyrazole-5-carboxylate
Basic Information
CAS
756752-29-1
Multi CAS
No
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
InChI
InChI=1S/C13H14N2O3/c1-2-17-13(16)11-8-12(15-14-11)18-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)
InChIKey
BGLAKIDPGAFNDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.32
TPSA
64.21
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.23
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.68
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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