CAS RN: 143051-74-5
Ethyl 3,5-di-O-caffeoylquinate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260616 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS143051-74-5
- Purity/Analytical Methods: >99.0%
143051-74-5 / trans-ethyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
Basic Information
CAS
143051-74-5
Multi CAS
No
Molecular Formula
C27H28O12
Molecular Weight
544.500000
Exact Mass
544.158076
SMILES
CCOC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C27H28O12/c1-2-37-26(35)27(36)13-21(38-23(32)9-5-15-3-7-17(28)19(30)11-15)25(34)22(14-27)39-24(33)10-6-16-4-8-18(29)20(31)12-16/h3-12,21-22,25,28-31,34,36H,2,13-14H2,1H3/b9-5+,10-6+/t21-,22-,25?,27?/m1/s1
InChIKey
RVRNQEQEOJQOCP-MTGINRALSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
6
Molar refractivity
134.19
TPSA
200.28
LogP / Solubility
WLOGP
1.51
MLOGP
1.37
XLogP3
2.2
Consensus LogP
1.69
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly 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)
-4.97
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 143060-53-1 5′-O-(4,4′-DIMETHOXYTRITYL)-N2-ISOBUTYRYL-8-OXO-2′-DEOXYGUANOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/143060-53-1.gif)
