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CAS 1408074-78-1 4-(Boc-aminomethyl)azepane molecular structure lightbox
CAS RN: 1408074-78-1

4-(Boc-aminomethyl)azepane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1408074-78-1
  • Purity/Analytical Methods: >99.0%
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1408074-78-1 / tert-butyl N-(azepan-4-ylmethyl)carbamate

Standard CAS: 1408074-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408074-78-1
Multi CAS
No
Molecular Formula
C12H24N2O2
Molecular Weight
228.330000
Exact Mass
228.183778
SMILES
CC(C)(C)OC(=O)NCC1CCCNCC1
InChI
InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-9-10-5-4-7-13-8-6-10/h10,13H,4-9H2,1-3H3,(H,14,15)
InChIKey
VZWFLFITYZGQKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.45
TPSA
50.36

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.6
Consensus LogP
1.73
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.76

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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