CAS RN: 83-13-6
Diethyl Phenylmalonate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: SSC-190970
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: 100g, 500g
- 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.
83-13-6 / diethyl 2-phenylpropanedioate
Basic Information
CAS
83-13-6
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
InChI
InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
FGYDHYCFHBSNPE-UHFFFAOYSA-N
Physical Properties
Physical Description
Low melting solid or liquid; mp = 15-17 deg C
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
62.45
TPSA
52.6
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
2.6
Consensus LogP
2.06
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
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)
-2.81
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
