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CAS 2016-88-8 Amiloride Hydrochloride molecular structure lightbox
CAS RN: 2016-88-8

Amiloride Hydrochloride

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  • Product code: ICTA2599
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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2016-88-8 / 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride

Standard CAS: 2016-88-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
2016-88-8
Multi CAS
No
Molecular Formula
C6H9Cl2N7O
Molecular Weight
266.090000
Exact Mass
265.024563
SMILES
C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl
InChI
InChI=1S/C6H8ClN7O.ClH/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;/h(H4,8,9,13)(H4,10,11,14,15);1H
InChIKey
ACHKKGDWZVCSNH-UHFFFAOYSA-N

Physical Properties

Melting Point
560.3 °F (NTP, 1992)
Physical Description
Amiloride hydrochloride appears as crystalline solid or very light yellow powder. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
4
Molar refractivity
63.26
TPSA
159.29

LogP / Solubility

WLOGP
-0.87
MLOGP
-0.76
XLogP3
-0.87
Consensus LogP
-0.83
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (63.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (63.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (62.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

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