CAS RN: 63317-89-5
1,4-Benzenedicarboxylicacid,1-(4-hydroxybutyl)ester
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-172939
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 |
63317-89-5 / 4-(4-hydroxybutoxycarbonyl)benzoic acid
Basic Information
CAS
63317-89-5
Multi CAS
Yes
Molecular Formula
C12H14O5
Molecular Weight
238.240000
Exact Mass
238.084124
InChI
InChI=1S/C12H14O5/c13-7-1-2-8-17-12(16)10-5-3-9(4-6-10)11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)/p-1
InChIKey
QOBMQTZOKFYGNH-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60
TPSA
83.83
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
2.2
Consensus LogP
1.56
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
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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