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CAS 174462-43-2 2,3,4,4′-Tetrahydroxydiphenylmethane molecular structure lightbox
CAS RN: 174462-43-2

2,3,4,4′-Tetrahydroxydiphenylmethane

  • Product code: SSC-076523
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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: 5g
  • 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 174462-43-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

174462-43-2 / 4-[(4-hydroxyphenyl)methyl]benzene-1,2,3-triol

Standard CAS: 174462-43-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174462-43-2
Multi CAS
No
Molecular Formula
C13H12O4
Molecular Weight
232.230000
Exact Mass
232.073559
SMILES
C1=CC(=CC=C1CC2=C(C(=C(C=C2)O)O)O)O
InChI
InChI=1S/C13H12O4/c14-10-4-1-8(2-5-10)7-9-3-6-11(15)13(17)12(9)16/h1-6,14-17H,7H2
InChIKey
NBTCXIZQSZQNKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
62.35
TPSA
80.92

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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