CAS RN: 1159822-46-4
3-Amino-2-(3-aminophenyl)propan-1-ol dihydrochloride
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.20260401 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1159822-46-4
- Purity/Analytical Methods: >99.0%
1159822-46-4 / 3-amino-3-(3-aminophenyl)propan-1-ol;dihydrochloride
3-(3-Aminophenyl)-DL-beta-alaninol 2HCl | MFCD11501156 | 3-amino-3-(3-aminophenyl)propan-1-ol;dihydrochloride
Basic Information
CAS
1159822-46-4
Multi CAS
Yes
Molecular Formula
C9H16Cl2N2O
Molecular Weight
239.140000
Exact Mass
238.063969
SMILES
C1=CC(=CC(=C1)N)C(CCO)N.Cl.Cl
InChI
InChI=1S/C9H14N2O.2ClH/c10-8-3-1-2-7(6-8)9(11)4-5-12;;/h1-3,6,9,12H,4-5,10-11H2;2*1H
InChIKey
ZSYFJGAIQBOCAA-UHFFFAOYSA-N
Synonyms
3-(3-Aminophenyl)-DL-beta-alaninol 2HCl
MFCD11501156
3-amino-3-(3-aminophenyl)propan-1-ol;dihydrochloride
3-(3-Aminophenyl)-DL-beta-alaninol dihydrochloride
2-(3-Aminophenyl)-DL-beta-alaninol dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.98
TPSA
72.27
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-3.12
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
2
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