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 | Beijing | Inquiry |
2460-33-5 / 3-(3,4-dimethoxyphenyl)-2-oxopropanoic acid
Basic Information
CAS
2460-33-5
Multi CAS
No
Molecular Formula
C11H12O5
Molecular Weight
224.210000
Exact Mass
224.068473
SMILES
COC1=C(C=C(C=C1)CC(=O)C(=O)O)OC
InChI
InChI=1S/C11H12O5/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKey
VUDRYTCMXUBSEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.89
TPSA
72.83
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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H-TRP-VAL-OH
- CAS RN: 24613-12-5
- Product Code: starshine_CAS24613-12-5
- Purity/Analytical method: >99.0%
