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CAS 17345-66-3 2,3,4-Trihydroxydiphenylmethane molecular structure lightbox
CAS RN: 17345-66-3

2,3,4-Trihydroxydiphenylmethane

  • Product code: SSC-076170
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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: ≥98%
  • 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 17345-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry

17345-66-3 / 4-benzylbenzene-1,2,3-triol

Standard CAS: 17345-66-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17345-66-3
Multi CAS
No
Molecular Formula
C13H12O3
Molecular Weight
216.230000
Exact Mass
216.078644
SMILES
C1=CC=C(C=C1)CC2=C(C(=C(C=C2)O)O)O
InChI
InChI=1S/C13H12O3/c14-11-7-6-10(12(15)13(11)16)8-9-4-2-1-3-5-9/h1-7,14-16H,8H2
InChIKey
UJWRVYWLRMVCIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
60.68
TPSA
60.69

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.8
Consensus LogP
2.43
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

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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