CAS RN: 1391439-77-2
(R)-3-(1-AMinoethyl)aniline hydrochloride
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.20251125 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1391439-77-2
- Purity/Analytical Methods: >99.0%
1391439-77-2 / 3-[(1R)-1-aminoethyl]aniline;hydrochloride
Basic Information
CAS
1391439-77-2
Multi CAS
No
Molecular Formula
C8H13ClN2
Molecular Weight
172.650000
Exact Mass
172.076726
SMILES
C[C@H](C1=CC(=CC=C1)N)N.Cl
InChI
InChI=1S/C8H12N2.ClH/c1-6(9)7-3-2-4-8(10)5-7;/h2-6H,9-10H2,1H3;1H/t6-;/m1./s1
InChIKey
GLWBUAHIPLTXIQ-FYZOBXCZSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.7
TPSA
52.04
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
1.71
Consensus LogP
1.64
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 1391444-61-3 (2R)-2-AMINO-2-[4-(TERT-BUTYL)PHENYL]ETHAN-1-OL HCL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1391444-61-3.gif)