CAS RN: 4378-55-6
5-(3,4-DIMETHOXYPHENYL)-5-OXOVALERIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-151850
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 |
4378-55-6 / 5-(3,4-dimethoxyphenyl)-5-oxopentanoic acid
Basic Information
CAS
4378-55-6
Multi CAS
No
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
InChI
InChI=1S/C13H16O5/c1-17-11-7-6-9(8-12(11)18-2)10(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKey
VCPFAIMGNLXMPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.36
TPSA
72.83
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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