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CAS 2250243-78-6 (S)-1-(5-BROMO-4-METHYLPYRIDIN-2-YL)ETHANAMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 2250243-78-6

(S)-1-(5-BROMO-4-METHYLPYRIDIN-2-YL)ETHANAMINE DIHYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250101 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2250243-78-6
  • Purity/Analytical Methods: >99.0%
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2250243-78-6 / 1-(5-bromo-4-methyl-2-pyridinyl)ethanamine;dihydrochloride

Standard CAS: 2250243-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250243-78-6
Multi CAS
No
Molecular Formula
C8H13BrCl2N2
Molecular Weight
288.010000
Exact Mass
285.963920
SMILES
CC1=CC(=NC=C1Br)C(C)N.Cl.Cl
InChI
InChI=1S/C8H11BrN2.2ClH/c1-5-3-8(6(2)10)11-4-7(5)9;;/h3-4,6H,10H2,1-2H3;2*1H/t6-;;/m0../s1
InChIKey
FPLOVAYGGMBHHZ-ILKKLZGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.77
TPSA
38.91

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.02
Consensus LogP
2.9
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-2.34

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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