CAS RN: 1391575-87-3
(1S)-1-(3-BROMOPHENYL)ETHANE-1,2-DIAMINE 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.20250521 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1391575-87-3
- Purity/Analytical Methods: >99.0%
1391575-87-3 / (1S)-1-(3-bromophenyl)ethane-1,2-diamine;dihydrochloride
Basic Information
CAS
1391575-87-3
Multi CAS
No
Molecular Formula
C8H13BrCl2N2
Molecular Weight
288.010000
Exact Mass
285.963920
SMILES
C1=CC(=CC(=C1)Br)[C@@H](CN)N.Cl.Cl
InChI
InChI=1S/C8H11BrN2.2ClH/c9-7-3-1-2-6(4-7)8(11)5-10;;/h1-4,8H,5,10-11H2;2*1H/t8-;;/m1../s1
InChIKey
FGMKRFUZTKAEGI-YCBDHFTFSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.62
TPSA
52.04
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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