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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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1052236-86-8 / (3aS)-3a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]furan
3a-Prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]furan | 2H-Cyclopenta[b]furan, 3,3a,4,5-tetrahydro-3a-(2-propen-1-yl)- | SCHEMBL16468323
Basic Information
CAS
1052236-86-8
Multi CAS
Yes
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
SMILES
C=CC[C@]12CCC=C1OCC2
InChI
InChI=1S/C10H14O/c1-2-5-10-6-3-4-9(10)11-8-7-10/h2,4H,1,3,5-8H2/t10-/m1/s1
InChIKey
WBRYUDKSKFXYOD-SNVBAGLBSA-N
Synonyms
3a-Prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]furan
2H-Cyclopenta[b]furan, 3,3a,4,5-tetrahydro-3a-(2-propen-1-yl)-
SCHEMBL16468323
3a-allyl-2,3,4,5-tetrahydrocyclopenta[b]furan
3a-Allyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.13
TPSA
9.23
LogP / Solubility
WLOGP
2.65
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-1.76
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
