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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 |
1415560-20-1 / 4-ethynyl-2,3-dihydro-1H-indene
Basic Information
CAS
1415560-20-1
Multi CAS
No
Molecular Formula
C11H10
Molecular Weight
142.200000
Exact Mass
142.078250
SMILES
C#CC1=CC=CC2=C1CCC2
InChI
InChI=1S/C11H10/c1-2-9-5-3-6-10-7-4-8-11(9)10/h1,3,5-6H,4,7-8H2
InChIKey
JIYHFAHIJYNILC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
Molar refractivity
46.4
TPSA
0.0000
LogP / Solubility
WLOGP
2.16
MLOGP
1.89
XLogP3
3
Consensus LogP
2.35
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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