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CAS 37472-52-9 α-methylmalonate mono-tert-butyl ester molecular structure lightbox
CAS RN: 37472-52-9

α-methylmalonate mono-tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260528 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS37472-52-9
  • Purity/Analytical Methods: >99.0%
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37472-52-9 / 2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

Standard CAS: 37472-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37472-52-9
Multi CAS
No
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
InChI
InChI=1S/C8H14O4/c1-5(6(9)10)7(11)12-8(2,3)4/h5H,1-4H3,(H,9,10)
InChIKey
IDARKWFFLKAWQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.64
TPSA
63.6

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1.4
Consensus LogP
1.12
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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