![CAS 1197880-57-1 [4-(1-azepanyl)butyl]amine dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1197880-57-1.gif)
CAS RN: 1197880-57-1
[4-(1-azepanyl)butyl]amine dihydrochloride
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1197880-57-1
- Purity/Analytical Methods: >99.0%
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
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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