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CAS 3757-32-2 isobutyl 4-oxovalerate molecular structure lightbox
CAS RN: 3757-32-2

isobutyl 4-oxovalerate

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1 package records1 with current stock1 grade group
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Batchno.20260521 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS3757-32-2
  • Purity/Analytical Methods: >99.0%
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3757-32-2 / 2-methylpropyl 4-oxopentanoate

Standard CAS: 3757-32-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3757-32-2
Multi CAS
Yes
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c1-7(2)6-12-9(11)5-4-8(3)10/h7H,4-6H2,1-3H3
InChIKey
WETOYPNHZMSVFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
45.71
TPSA
43.37

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1
Consensus LogP
1.3
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.67

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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