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CAS 1899-29-2 3-O-Feruloylquinic acid molecular structure lightbox
CAS RN: 1899-29-2

3-O-Feruloylquinic acid

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2 package records1 with current stock2 grade groups
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Batchno.20250507 5mg Out of stock Inquiry
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Batchno.20250829 1mg / 5mg Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS1899-29-2
  • Purity/Analytical Methods: >99.0%
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1899-29-2 / (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Standard CAS: 1899-29-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1899-29-2
Multi CAS
No
Molecular Formula
C17H20O9
Molecular Weight
368.300000
Exact Mass
368.110732
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O
InChI
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
InChIKey
RAGZUCNPTLULOL-KJJWLSQTSA-N

Physical Properties

Melting Point
196 - 197 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
87.41
TPSA
153.75

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.28
XLogP3
-0.1
Consensus LogP
-0.24
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-5.21

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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