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CAS 44976-78-5 (R)-2-acetoxy-3-Methylbutanoic acid molecular structure lightbox
CAS RN: 44976-78-5

(R)-2-acetoxy-3-Methylbutanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS44976-78-5
  • Purity/Analytical Methods: >99.0%
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44976-78-5 / (2R)-2-acetyloxy-3-methylbutanoic acid

Standard CAS: 44976-78-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
44976-78-5
Multi CAS
Yes
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
InChI
InChI=1S/C7H12O4/c1-4(2)6(7(9)10)11-5(3)8/h4,6H,1-3H3,(H,9,10)/t6-/m1/s1
InChIKey
SHYABMSJIGYKIG-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.03
TPSA
63.6

LogP / Solubility

WLOGP
0.66
MLOGP
0.57
XLogP3
1.1
Consensus LogP
0.78
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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