CAS RN: 181052-63-1
methyl 2-(7-hydroxybenzofuran-3-yl)acetate
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-082344
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 | Shanghai | Inquiry |
181052-63-1 / methyl 2-(7-hydroxy-1-benzofuran-3-yl)acetate
Basic Information
CAS
181052-63-1
Multi CAS
No
Molecular Formula
C11H10O4
Molecular Weight
206.190000
Exact Mass
206.057909
SMILES
COC(=O)CC1=COC2=C1C=CC=C2O
InChI
InChI=1S/C11H10O4/c1-14-10(13)5-7-6-15-11-8(7)3-2-4-9(11)12/h2-4,6,12H,5H2,1H3
InChIKey
MOIRPSOAHDOAIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.6
TPSA
59.67
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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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