CAS RN: 1236196-77-2
4-(4-(prop-2-ynyloxy)benzoyl)benzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251120 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: SSC-027361
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 |
1236196-77-2 / 4-(4-prop-2-ynoxybenzoyl)benzoic acid
Basic Information
CAS
1236196-77-2
Multi CAS
No
Molecular Formula
C17H12O4
Molecular Weight
280.270000
Exact Mass
280.073559
SMILES
C#CCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H12O4/c1-2-11-21-15-9-7-13(8-10-15)16(18)12-3-5-14(6-4-12)17(19)20/h1,3-10H,11H2,(H,19,20)
InChIKey
URDMKFAPEKSQDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.6
TPSA
63.6
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.9
Consensus LogP
2.62
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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