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CAS 545442-98-6 3-(3,4-DIHYDROXY-PHENYL)-PROPIONALDEHYDE molecular structure lightbox
CAS RN: 545442-98-6

3-(3,4-DIHYDROXY-PHENYL)-PROPIONALDEHYDE

  • Product code: SSC-162259
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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 545442-98-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

545442-98-6 / 3-(3,4-dihydroxyphenyl)propanal

Standard CAS: 545442-98-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
545442-98-6
Multi CAS
Yes
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-6,11-12H,1-2H2
InChIKey
HVIBSLHISRRALT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.16
TPSA
57.53

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
-0.6
Consensus LogP
0.57
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-2.86

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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