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CAS 161804-20-2 BENZAMIL HYDROCHLORIDE molecular structure lightbox
CAS RN: 161804-20-2

BENZAMIL HYDROCHLORIDE

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  • Product code: starshine_CAS161804-20-2
  • Purity/Analytical Methods: >99.0%
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161804-20-2 / 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;hydrochloride

Standard CAS: 161804-20-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161804-20-2
Multi CAS
No
Molecular Formula
C13H15Cl2N7O
Molecular Weight
356.200000
Exact Mass
355.071514
SMILES
C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N.Cl
InChI
InChI=1S/C13H14ClN7O.ClH/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);1H
InChIKey
ZNWMRWWNJBXNKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
92.35
TPSA
145.3

LogP / Solubility

WLOGP
0.96
MLOGP
0.86
XLogP3
0.96
Consensus LogP
0.93
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-4.21

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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