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CAS 23028-17-3 3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid molecular structure lightbox
CAS RN: 23028-17-3

3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoic acid

  • Product code: SSC-111808
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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 23028-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23028-17-3 / 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid

Standard CAS: 23028-17-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23028-17-3
Multi CAS
No
Molecular Formula
C9H10O5
Molecular Weight
198.170000
Exact Mass
198.052823
SMILES
C1=CC(=C(C=C1CC(C(=O)O)O)O)O
InChI
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
InChIKey
PAFLSMZLRSPALU-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
47.12
TPSA
97.99

LogP / Solubility

WLOGP
0.09
MLOGP
0.08
XLogP3
-0.2
Consensus LogP
-0.01
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.87

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
2

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