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CAS 501-16-6 trans-caffeic acid molecular structure lightbox
CAS RN: 501-16-6

trans-caffeic acid

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260304 1g Out of stock Inquiry
Batchno.20250827 25g Out of stock Inquiry
Batchno.20250203 5g Out of stock Inquiry
  • Product code: SSC-156476
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 501-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

501-16-6 / 3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Standard CAS: 501-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
501-16-6
Multi CAS
Yes
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
InChIKey
QAIPRVGONGVQAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
46.44
TPSA
77.76

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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