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CAS 2411591-22-3 (R)-tert-butyl azepan-3-ylcarbamate hydrochloride molecular structure lightbox
CAS RN: 2411591-22-3

(R)-tert-butyl azepan-3-ylcarbamate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2411591-22-3
  • Purity/Analytical Methods: >99.0%
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2411591-22-3 / tert-butyl N-(azepan-3-yl)carbamate;hydrochloride

Standard CAS: 2411591-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2411591-22-3
Multi CAS
No
Molecular Formula
C11H23ClN2O2
Molecular Weight
250.760000
Exact Mass
250.144806
SMILES
CC(C)(C)OC(=O)NC1CCCCNC1.Cl
InChI
InChI=1S/C11H22N2O2.ClH/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;/h9,12H,4-8H2,1-3H3,(H,13,14);1H/t9-;/m1./s1
InChIKey
UEUGQXKEIGANQC-SBSPUUFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.13
TPSA
50.36

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

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

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