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CAS 69844-32-2 Butanoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester molecular structure lightbox
CAS RN: 69844-32-2

Butanoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250502 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS69844-32-2
  • Purity/Analytical Methods: >99.0%
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69844-32-2 / (5-methyl-2-propan-2-ylphenyl) 2-methylbutanoate

Standard CAS: 69844-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69844-32-2
Multi CAS
No
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
InChI
InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3
InChIKey
NBUBCJBQVQEAAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
70.36
TPSA
26.3

LogP / Solubility

WLOGP
4.07
MLOGP
3.59
XLogP3
4.4
Consensus LogP
4.02
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
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)
-1.26

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
2

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