![CAS 146857-31-0 Ethanone, 1-[1-(hydroxymethyl)cyclopropyl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/146857-31-0.gif)
CAS RN: 146857-31-0
Ethanone, 1-[1-(hydroxymethyl)cyclopropyl]- (9CI)
- Product code: SSC-057752
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 |
146857-31-0 / 1-[1-(hydroxymethyl)cyclopropyl]ethanone
Basic Information
CAS
146857-31-0
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
SMILES
CC(=O)C1(CC1)CO
InChI
InChI=1S/C6H10O2/c1-5(8)6(4-7)2-3-6/h7H,2-4H2,1H3
InChIKey
VSNGEJJBNRFLJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.43
TPSA
37.3
LogP / Solubility
WLOGP
0.35
MLOGP
0.3
XLogP3
-0.5
Consensus LogP
0.05
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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