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 | Shenzhen | Inquiry |
1360461-76-2 / dimethyl 2-ethynylbenzene-1,4-dicarboxylate
Basic Information
CAS
1360461-76-2
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)C#C
InChI
InChI=1S/C12H10O4/c1-4-8-7-9(11(13)15-2)5-6-10(8)12(14)16-3/h1,5-7H,2-3H3
InChIKey
OIENFTPOPLLIRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.06
TPSA
52.6
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
1.9
Consensus LogP
1.41
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
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
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