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CAS 127791-54-2 (E)-3-(3,5-dihydroxyphenyl)acrylic acid molecular structure lightbox
CAS RN: 127791-54-2

(E)-3-(3,5-dihydroxyphenyl)acrylic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250803 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-035216
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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: 1g
  • Available purity: ＞97%
  • 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 127791-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

127791-54-2 / (E)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid

Standard CAS: 127791-54-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
127791-54-2
Multi CAS
No
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
SMILES
C1=C(C=C(C=C1O)O)/C=C/C(=O)O
InChI
InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1+
InChIKey
MFFCZSWTQMCKFP-OWOJBTEDSA-N

Physical Properties

Melting Point
245 - 246 °C
Physical Description
Solid
State
Solid

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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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