CAS RN: 568553-00-4
4-(3,4-DIPROPOXY-PHENYL)-4-OXO-BUTYRIC ACID
- Product code: SSC-164878
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 | Shanghai | Inquiry |
568553-00-4 / 4-(3,4-dipropoxyphenyl)-4-oxobutanoic acid
Basic Information
CAS
568553-00-4
Multi CAS
No
Molecular Formula
C16H22O5
Molecular Weight
294.340000
Exact Mass
294.146724
InChI
InChI=1S/C16H22O5/c1-3-9-20-14-7-5-12(11-15(14)21-10-4-2)13(17)6-8-16(18)19/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,18,19)
InChIKey
FHJQZEBRVXTLLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.21
TPSA
72.83
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
2.8
Consensus LogP
3.01
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly 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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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