CAS RN: 1134-87-8
2,4-Pentandedione, 3-(phenylmethyl)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260515 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-013526
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 |
1134-87-8 / 3-benzylpentane-2,4-dione
3-Benzyl-2,4-pentanedione | 2,4-Pentanedione, 3-benzyl- | NSC 35139
Basic Information
CAS
1134-87-8
Multi CAS
Yes
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CC(=O)C(CC1=CC=CC=C1)C(=O)C
InChI
InChI=1S/C12H14O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKey
WAJQTBOWJRUOOO-UHFFFAOYSA-N
Synonyms
3-Benzyl-2,4-pentanedione
2,4-Pentanedione, 3-benzyl-
NSC 35139
AI3-18949
DTXSID50150403
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
55
TPSA
34.14
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.44
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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