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CAS 6400-97-1 3-PENTANONE-2,2,4,4-D4 molecular structure lightbox
CAS RN: 6400-97-1

3-PENTANONE-2,2,4,4-D4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250226 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS6400-97-1
  • Purity/Analytical Methods: >99.0%
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6400-97-1 / 2,2,4,4-tetradeuteriopentan-3-one

Standard CAS: 6400-97-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6400-97-1
Multi CAS
Yes
Molecular Formula
C5H10O
Molecular Weight
90.160000
Exact Mass
90.098272
InChI
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3/i3D2,4D2
InChIKey
FDPIMTJIUBPUKL-KHORGVISSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
25.59
TPSA
17.07

LogP / Solubility

WLOGP
1.38
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-2.27

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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