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CAS 1241-87-8 1-Caffeoylquinic acid molecular structure lightbox
CAS RN: 1241-87-8

1-Caffeoylquinic acid

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5 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 10mg Out of stock Inquiry
Batchno.20260118 1mg Out of stock Inquiry
Batchno.20250711 1mg In stock Shanghai Inquiry
Batchno.20250426 25mg Out of stock Inquiry
Batchno.20260316 5mg Out of stock Inquiry
  • Product code: starshine_CAS1241-87-8
  • Purity/Analytical Methods: >99.0%
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1241-87-8 / trans-(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid

Standard CAS: 1241-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1241-87-8
Multi CAS
No
Molecular Formula
C16H18O9
Molecular Weight
354.310000
Exact Mass
354.095082
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1
InChIKey
GWTUHAXUUFROTF-AVXJPILUSA-N

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
3.5

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