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: 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 500g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
636-53-3 / diethyl benzene-1,3-dicarboxylate
Basic Information
CAS
636-53-3
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
InChI
InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChIKey
JLVWYWVLMFVCDI-UHFFFAOYSA-N
Physical Properties
Melting Point
11.5 °C
Boiling Point
302 °C @ 760 MM HG
Density
1.1239 @ 17 °C/4 °C
Physical Description
Liquid (mp = 11.5 deg C); [ChemIDplus]
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
58.36
TPSA
52.6
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.9
Consensus LogP
2.25
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
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Clopamide
- CAS RN: 636-54-4
- Product Code: starshine_CAS636-54-4
- Purity/Analytical method: >99.0%
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