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CAS 27701-01-5 Methyl tert-butylcarbamate molecular structure lightbox
CAS RN: 27701-01-5

Methyl tert-butylcarbamate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250312 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS27701-01-5
  • Purity/Analytical Methods: >99.0%
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27701-01-5 / methyl N-tert-butylcarbamate

Standard CAS: 27701-01-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27701-01-5
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
InChI
InChI=1S/C6H13NO2/c1-6(2,3)7-5(8)9-4/h1-4H3,(H,7,8)
InChIKey
HBCAQUUDOCPMTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.29
TPSA
38.33

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
0.9
Consensus LogP
1.01
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-2.71

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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