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CAS 15116-34-4 2,2-DIMETHYL-4-OXO-4-PHENYLBUTYRIC ACID molecular structure lightbox
CAS RN: 15116-34-4

2,2-DIMETHYL-4-OXO-4-PHENYLBUTYRIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS15116-34-4
  • Purity/Analytical Methods: >99.0%
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15116-34-4 / 2,2-dimethyl-4-oxo-4-phenylbutanoic acid

Standard CAS: 15116-34-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15116-34-4
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CC(C)(CC(=O)C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H14O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)
InChIKey
IGOADEDHOFTRIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.81
TPSA
54.37

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.3

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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