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CAS 2206-50-0 4-tert-Butyl-resorcinol molecular structure lightbox
CAS RN: 2206-50-0

4-tert-Butyl-resorcinol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINB886508
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2206-50-0 / 4-tert-butylbenzene-1,3-diol

Standard CAS: 2206-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2206-50-0
Multi CAS
No
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
SMILES
CC(C)(C)C1=C(C=C(C=C1)O)O
InChI
InChI=1S/C10H14O2/c1-10(2,3)8-5-4-7(11)6-9(8)12/h4-6,11-12H,1-3H3
InChIKey
YBKODUYVZRLSOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.47
TPSA
40.46

LogP / Solubility

WLOGP
2.4
MLOGP
2.1
XLogP3
3
Consensus LogP
2.5
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.03

Drug-likeness / Medicinal Chemistry

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

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