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CAS 22608-45-3 4,4′-Dihydroxytolan molecular structure lightbox
CAS RN: 22608-45-3

4,4′-Dihydroxytolan

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22608-45-3
  • Purity/Analytical Methods: >99.0%
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22608-45-3 / 4-[2-(4-hydroxyphenyl)ethynyl]phenol

Standard CAS: 22608-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22608-45-3
Multi CAS
No
Molecular Formula
C14H10O2
Molecular Weight
210.230000
Exact Mass
210.068080
SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C14H10O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H
InChIKey
YAPDVYKTEDPFBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.19
TPSA
40.46

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
3.2
Consensus LogP
2.63
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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