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CAS 35288-08-5 4-(4-TERT-BUTYLPHENYL)-4-OXOBUTYRIC ACID molecular structure lightbox
CAS RN: 35288-08-5

4-(4-TERT-BUTYLPHENYL)-4-OXOBUTYRIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS35288-08-5
  • Purity/Analytical Methods: >99.0%
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35288-08-5 / 4-(4-tert-butylphenyl)-4-oxobutanoic acid

Standard CAS: 35288-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35288-08-5
Multi CAS
No
Molecular Formula
C14H18O3
Molecular Weight
234.290000
Exact Mass
234.125594
InChI
InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKey
XJHBTHNAMOUNRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.34
TPSA
54.37

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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

Drug-likeness / Medicinal Chemistry

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

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