CAS RN: 1092733-37-3
4-AZEPAN-1-YL-PHENYLAMINEHYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260115 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1092733-37-3
- Purity/Analytical Methods: >99.0%
1092733-37-3 / 4-(azepan-1-yl)aniline;hydrochloride
4-(azepan-1-yl)aniline hydrochloride | 4-azepan-1-ylaniline hydrochloride | MFCD06683755
Basic Information
CAS
1092733-37-3
Multi CAS
No
Molecular Formula
C12H19ClN2
Molecular Weight
226.740000
Exact Mass
226.123676
SMILES
C1CCCN(CC1)C2=CC=C(C=C2)N.Cl
InChI
InChI=1S/C12H18N2.ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;/h5-8H,1-4,9-10,13H2;1H
InChIKey
OSRAHLUZNPXHKN-UHFFFAOYSA-N
Synonyms
4-(azepan-1-yl)aniline hydrochloride
4-azepan-1-ylaniline hydrochloride
MFCD06683755
4-(azepan-1-yl)aniline;hydrochloride
4-(Azepan-1-yl)aniline xhydrochloride
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.78
TPSA
29.26
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
3.07
Consensus LogP
2.95
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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