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CAS 1197880-57-1 [4-(1-azepanyl)butyl]amine dihydrochloride molecular structure lightbox
CAS RN: 1197880-57-1

[4-(1-azepanyl)butyl]amine dihydrochloride

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2 package records0 with current stock1 grade group
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Batchno.20260126 1g Out of stock Inquiry
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  • Product code: starshine_CAS1197880-57-1
  • Purity/Analytical Methods: >99.0%
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1197880-57-1 / 4-(azepan-1-yl)butan-1-amine;dihydrochloride

[4-(1-Azepanyl)butyl]amine dihydrochloride | MFCD13186171 | 4-(azepan-1-yl)butan-1-amine;dihydrochloride

Standard CAS: 1197880-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1197880-57-1
Multi CAS
Yes
Molecular Formula
C10H24Cl2N2
Molecular Weight
243.210000
Exact Mass
242.131654
SMILES
C1CCCN(CC1)CCCCN.Cl.Cl
InChI
InChI=1S/C10H22N2.2ClH/c11-7-3-6-10-12-8-4-1-2-5-9-12;;/h1-11H2;2*1H
InChIKey
GSMOLQOMNKKZHF-UHFFFAOYSA-N
Synonyms
[4-(1-Azepanyl)butyl]amine dihydrochloride MFCD13186171 4-(azepan-1-yl)butan-1-amine;dihydrochloride Hexahydro-1H-azepine-1-butanamine dihydrochloride SCHEMBL4364158

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.69
TPSA
29.26

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2.44
Consensus LogP
2.35
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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