CAS RN: 1311254-85-9
(S)-1-(4-Bromo-2-fluorophenyl)ethanamine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251114 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1311254-85-9
- Purity/Analytical Methods: >99.0%
1311254-85-9 / (1S)-1-(4-bromo-2-fluorophenyl)ethanamine;hydrochloride
Basic Information
CAS
1311254-85-9
Multi CAS
No
Molecular Formula
C8H10BrClFN
Molecular Weight
254.530000
Exact Mass
252.966920
SMILES
C[C@@H](C1=C(C=C(C=C1)Br)F)N.Cl
InChI
InChI=1S/C8H9BrFN.ClH/c1-5(11)7-3-2-6(9)4-8(7)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
InChIKey
KCVHOOLJEWKAGY-JEDNCBNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.95
TPSA
26.02
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
3.03
Consensus LogP
2.91
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.12
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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