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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
1087-97-4 / diethyl 2-benzoylpropanedioate
Diethyl 2-benzoylmalonate | Diethyl benzoylmalonate | diethyl 2-benzoylpropanedioate
Basic Information
CAS
1087-97-4
Multi CAS
Yes
Molecular Formula
C14H16O5
Molecular Weight
264.270000
Exact Mass
264.099774
SMILES
CCOC(=O)C(C(=O)C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
RIQBATDJIKIMBM-UHFFFAOYSA-N
Synonyms
Diethyl 2-benzoylmalonate
Diethyl benzoylmalonate
diethyl 2-benzoylpropanedioate
Benzoylmalonic Acid Diethyl Ester
1,3-diethyl 2-benzoylpropanedioate
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
67.53
TPSA
69.67
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
2.5
Consensus LogP
1.85
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
