CAS RN: 2241594-47-6
(1S)-1-(5-BROMO(2-FURYL))ETHYLAMINE HYDROCHLORIDE
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2241594-47-6
- Purity/Analytical Methods: >99.0%
2241594-47-6 / (1S)-1-(5-bromofuran-2-yl)ethanamine;hydrochloride
Basic Information
CAS
2241594-47-6
Multi CAS
No
Molecular Formula
C6H9BrClNO
Molecular Weight
226.500000
Exact Mass
224.955600
SMILES
C[C@@H](C1=CC=C(O1)Br)N.Cl
InChI
InChI=1S/C6H8BrNO.ClH/c1-4(8)5-2-3-6(7)9-5;/h2-4H,8H2,1H3;1H/t4-;/m0./s1
InChIKey
FKRYJPPQTPWPHV-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.26
TPSA
39.16
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.48
Consensus LogP
2.38
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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