CAS RN: 114420-66-5
(E)-3-(4-Hydroxyphenyl)propenoic acid (2S)-3-(β-D-glucopyranosyloxy)-2-hydroxypropyl ester
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250313 | 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS114420-66-5
- Purity/Analytical Methods: >99.0%
114420-66-5 / [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
114420-66-5
Multi CAS
Yes
Molecular Formula
C18H24O10
Molecular Weight
400.400000
Exact Mass
400.136947
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1
InChIKey
PADHSFRQMFRWLS-MUWVXHEGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
93.83
TPSA
166.14
LogP / Solubility
WLOGP
-1.87
MLOGP
-1.63
XLogP3
-1.1
Consensus LogP
-1.53
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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- Purity/Analytical method: >99.0%
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4-[(2E)-3-(Dimethylamino)-1-oxo-2-propen-1-yl]benzoic acid methyl ester
- CAS RN: 114431-72-0
- Product Code: SSC-014222
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![CAS 114431-72-0 4-[(2E)-3-(Dimethylamino)-1-oxo-2-propen-1-yl]benzoic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114431-72-0.gif)
