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CAS 98-29-3 4-tert-Butylpyrocatechol molecular structure lightbox
CAS RN: 98-29-3

4-tert-Butylpyrocatechol

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8 package records8 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251230 100g In stock Inquiry
Batchno.20250329 2.5kg In stock Inquiry
Batchno.20260425 25g In stock Inquiry
Batchno.20260213 500g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260527 100g In stock Shanghai Inquiry
Batchno.20250128 25g In stock Shanghai, Shandong Inquiry
Batchno.20250703 500g In stock Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250308 25g / 100g / 500g / 2.5kg / 5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: ICTB0739
  • Purity/Analytical Methods: >98.0%(GC)
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98-29-3 / 4-tert-butylbenzene-1,2-diol

Standard CAS: 98-29-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
98-29-3
Multi CAS
Yes
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
InChI
InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
InChIKey
XESZUVZBAMCAEJ-UHFFFAOYSA-N

Physical Properties

Physical Description
Gas or Vapor; Liquid; Other Solid White solid; [CHEMINFO] White or tan, odorless crystalline solid
State
Gas

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
2.7
Consensus LogP
2.4
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
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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