CAS RN: 162713-88-4
1H-INDENE-1-ACETIC ACID, 2,3-DIHYDRO-5-METHOXY-, ETHYL ESTER
- Product code: SSC-070103
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 | Hong Kong | Inquiry |
162713-88-4 / ethyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
Basic Information
CAS
162713-88-4
Multi CAS
No
Molecular Formula
C14H18O3
Molecular Weight
234.290000
Exact Mass
234.125594
SMILES
CCOC(=O)CC1CCC2=C1C=CC(=C2)OC
InChI
InChI=1S/C14H18O3/c1-3-17-14(15)9-11-5-4-10-8-12(16-2)6-7-13(10)11/h6-8,11H,3-5,9H2,1-2H3
InChIKey
OBJUZSOKYJHLAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
65.31
TPSA
35.53
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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