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CAS 26539-01-5 3-(3,5-DIHYDROXYPHENYL)-1-PROPANOICACID molecular structure lightbox
CAS RN: 26539-01-5

3-(3,5-DIHYDROXYPHENYL)-1-PROPANOICACID

  • Product code: SSC-124501
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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: ≥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 26539-01-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

26539-01-5 / 3-(3,5-dihydroxyphenyl)propanoic acid

Standard CAS: 26539-01-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26539-01-5
Multi CAS
No
Molecular Formula
C9H10O4
Molecular Weight
182.170000
Exact Mass
182.057909
SMILES
C1=C(C=C(C=C1O)O)CCC(=O)O
InChI
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
InChIKey
ITPFIKQWNDGDLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.73
TPSA
77.76

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1
Consensus LogP
1.03
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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