[email protected]
CAS 202650-88-2 (-)-5-Caffeoyl quinic acid molecular structure lightbox
CAS RN: 202650-88-2

(-)-5-Caffeoyl quinic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250306 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS202650-88-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

202650-88-2 / (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Standard CAS: 202650-88-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
202650-88-2
Multi CAS
No
Molecular Formula
C16H18O9
Molecular Weight
354.310000
Exact Mass
354.095082
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
InChIKey
CWVRJTMFETXNAD-JUHZACGLSA-N

Physical Properties

Melting Point
205 - 209 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
6
Molar refractivity
82.52
TPSA
164.75

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.55
XLogP3
-0.4
Consensus LogP
-0.53
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (68.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (68.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (68.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us