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, 100g
- 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.
744-45-6 / diphenyl benzene-1,3-dicarboxylate
Basic Information
CAS
744-45-6
Multi CAS
Yes
Molecular Formula
C20H14O4
Molecular Weight
318.300000
Exact Mass
318.089209
InChI
InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H
InChIKey
FHESUNXRPBHDQM-UHFFFAOYSA-N
Physical Properties
Physical Description
White to off-white powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
89.24
TPSA
52.6
LogP / Solubility
WLOGP
4.13
MLOGP
3.64
XLogP3
5
Consensus LogP
4.26
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
