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CAS 2898-76-2 BENZAMIL HYDROCHLORIDE molecular structure lightbox
CAS RN: 2898-76-2

BENZAMIL HYDROCHLORIDE

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Batchno.20250619 5mg / 25mg Confirm by inquiry Shandong Inquiry
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  • Product code: starshine_CAS2898-76-2
  • Purity/Analytical Methods: >99.0%
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2898-76-2 / 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide

Standard CAS: 2898-76-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2898-76-2
Multi CAS
Yes
Molecular Formula
C13H14CLN7O
Molecular Weight
319.750000
Exact Mass
319.094836
InChI
InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
InChIKey
KXDROGADUISDGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
85.1
TPSA
145.3

LogP / Solubility

WLOGP
0.54
MLOGP
0.49
XLogP3
1.7
Consensus LogP
0.91
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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