Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 1g, 5g, 10g, 25g, 0.25g, 100g
- Available purity: >95%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 5 In Stock | Beijing | Inquiry |
| 5g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 5 In Stock | Shanghai | Inquiry |
| 25g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 4 In Stock | Beijing | Inquiry |
| 100g | >95% | 2 In Stock | Hong Kong | Inquiry |
1038864-61-7 / 3-(cyclobutylmethyl)pentane-2,4-dione
3-(Cyclobutylmethyl)-2,4-pentanedione | 3-(Cyclobutylmethyl)pentane-2,4-dione | MFCD29088113
Basic Information
CAS
1038864-61-7
Multi CAS
Yes
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
SMILES
CC(=O)C(CC1CCC1)C(=O)C
InChI
InChI=1S/C10H16O2/c1-7(11)10(8(2)12)6-9-4-3-5-9/h9-10H,3-6H2,1-2H3
InChIKey
PSWUUWDDKSMFRO-UHFFFAOYSA-N
Synonyms
3-(Cyclobutylmethyl)-2,4-pentanedione
3-(Cyclobutylmethyl)pentane-2,4-dione
MFCD29088113
SCHEMBL16621534
AC2784
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
46.81
TPSA
34.14
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.35
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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