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CAS 5857-36-3 2,2,4-TRIMETHYL-3-PENTANONE molecular structure lightbox
CAS RN: 5857-36-3

2,2,4-TRIMETHYL-3-PENTANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS5857-36-3
  • Purity/Analytical Methods: >99.0%
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5857-36-3 / 2,2,4-trimethylpentan-3-one

Standard CAS: 5857-36-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5857-36-3
Multi CAS
Yes
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
InChI
InChI=1S/C8H16O/c1-6(2)7(9)8(3,4)5/h6H,1-5H3
InChIKey
OVCHQRXVZXVQNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.3
TPSA
17.07

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-1.9

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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