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CAS 22583-66-0 P-TERT-BUTYL PIVALOPHENONE molecular structure lightbox
CAS RN: 22583-66-0

P-TERT-BUTYL PIVALOPHENONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS22583-66-0
  • Purity/Analytical Methods: >99.0%
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22583-66-0 / 1-(4-tert-butylphenyl)-2,2-dimethylpropan-1-one

Standard CAS: 22583-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22583-66-0
Multi CAS
No
Molecular Formula
C15H22O
Molecular Weight
218.330000
Exact Mass
218.167065
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C(C)(C)C
InChI
InChI=1S/C15H22O/c1-14(2,3)12-9-7-11(8-10-12)13(16)15(4,5)6/h7-10H,1-6H3
InChIKey
ZISXBXYWRHTLEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
68.93
TPSA
17.07

LogP / Solubility

WLOGP
4.21
MLOGP
3.71
XLogP3
4.7
Consensus LogP
4.21
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-1.06

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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