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CAS 539-92-4 ISOBUTYL CARBONATE molecular structure lightbox
CAS RN: 539-92-4

ISOBUTYL CARBONATE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 100mg In stock Shanghai, Guangdong Inquiry
Batchno.20250225 1g In stock Shanghai Inquiry
Batchno.20250310 250mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS539-92-4
  • Purity/Analytical Methods: >99.0%
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539-92-4 / bis(2-methylpropyl) carbonate

Standard CAS: 539-92-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
539-92-4
Multi CAS
Yes
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
InChI
InChI=1S/C9H18O3/c1-7(2)5-11-9(10)12-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
UXXXZMDJQLPQPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
46.98
TPSA
35.53

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
3.2
Consensus LogP
2.6
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.04

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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