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CAS 66389-76-2 tert-Butyl Methyl Iminodicarboxylate molecular structure lightbox
CAS RN: 66389-76-2

tert-Butyl Methyl Iminodicarboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTI0510
  • Purity/Analytical Methods: >98.0%(GC)
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66389-76-2 / tert-butyl N-methoxycarbonylcarbamate

Standard CAS: 66389-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66389-76-2
Multi CAS
No
Molecular Formula
C7H13NO4
Molecular Weight
175.180000
Exact Mass
175.084458
InChI
InChI=1S/C7H13NO4/c1-7(2,3)12-6(10)8-5(9)11-4/h1-4H3,(H,8,9,10)
InChIKey
BPECCYFUJCNQOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.77
TPSA
64.63

LogP / Solubility

WLOGP
1.28
MLOGP
1.12
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.88

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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