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CAS 2091-51-2 4-(bromomethyl)-2,6-ditert-butyl-phenol molecular structure lightbox
CAS RN: 2091-51-2

4-(bromomethyl)-2,6-ditert-butyl-phenol

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250506 100mg In stock Shanghai Inquiry
Batchno.20260122 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250916 250mg In stock Shanghai Inquiry
Batchno.20250718 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2091-51-2
  • Purity/Analytical Methods: >99.0%
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2091-51-2 / 4-(bromomethyl)-2,6-ditert-butylphenol

Standard CAS: 2091-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091-51-2
Multi CAS
No
Molecular Formula
C15H23BrO
Molecular Weight
299.250000
Exact Mass
298.093230
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CBr
InChI
InChI=1S/C15H23BrO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,9H2,1-6H3
InChIKey
YEOQCOZNFXPHHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.14
TPSA
20.23

LogP / Solubility

WLOGP
4.88
MLOGP
4.31
XLogP3
5.5
Consensus LogP
4.9
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

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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