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CAS 55743-13-0 2,4,6-trihydroxy-3-methylbenzaldehyde molecular structure lightbox
CAS RN: 55743-13-0

2,4,6-trihydroxy-3-methylbenzaldehyde

  • Product code: SSC-163691
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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 55743-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

55743-13-0 / 2,4,6-trihydroxy-3-methylbenzaldehyde

Standard CAS: 55743-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55743-13-0
Multi CAS
No
Molecular Formula
C8H8O4
Molecular Weight
168.150000
Exact Mass
168.042259
InChI
InChI=1S/C8H8O4/c1-4-6(10)2-7(11)5(3-9)8(4)12/h2-3,10-12H,1H3
InChIKey
NUIFJORMHWBUMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
41.56
TPSA
77.76

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-3.09

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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