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CAS 1408075-96-6 tert-Butyl methyl(azepan-4-yl)carbamate molecular structure lightbox
CAS RN: 1408075-96-6

tert-Butyl methyl(azepan-4-yl)carbamate

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Batchno.20250105 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1408075-96-6
  • Purity/Analytical Methods: >99.0%
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1408075-96-6 / tert-butyl N-(azepan-4-yl)-N-methylcarbamate

Standard CAS: 1408075-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408075-96-6
Multi CAS
No
Molecular Formula
C12H24N2O2
Molecular Weight
228.330000
Exact Mass
228.183778
SMILES
CC(C)(C)OC(=O)N(C)C1CCCNCC1
InChI
InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14(4)10-6-5-8-13-9-7-10/h10,13H,5-9H2,1-4H3
InChIKey
NWOXRBKNNRYSTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.51
TPSA
41.57

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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