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1428-95-1 molecular structure
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3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide

ChemBase ID: 133838
Molecular Formular: C12H18ClN7O
Molecular Mass: 311.77062
Monoisotopic Mass: 311.12613591
SMILES and InChIs

SMILES:
C1CCCN(CC1)c1c(nc(c(n1)N)C(=O)N=C(N)N)Cl
Canonical SMILES:
NC(=NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1)N
InChI:
InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKey:
RQQJJXVETXFINY-UHFFFAOYSA-N

Cite this record

CBID:133838 http://www.chembase.cn/molecule-133838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
IUPAC Traditional name
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Synonyms
HMA
5-(N,N-Hexamethylene)amiloride
CAS Number
1428-95-1
MDL Number
MFCD00069211
PubChem SID
24278246
162228115
PubChem CID
1794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9561 external link Add to cart Please log in.
Data Source Data ID
PubChem 1794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.81158  H Acceptors
H Donor LogD (pH = 5.5) 1.3387114 
LogD (pH = 7.4) 1.3414998  Log P 1.3415354 
Molar Refractivity 83.1596 cm3 Polarizability 29.935312 Å3
Polar Surface Area 136.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... SCNN1A(6337), SCNN1B(6338), SCNN1D(6339), SCNN1G(6340), SLC9A1(6548), SLC9A5(6553)mouse ... Scnn1a(20276), Scnn1b(20277), Scnn1d(140501), Scnn1g(20278)rat ... Scnn1a(25122), Scnn1b(24767), Scnn1g(24768), Slc9a1(24782), Slc9a3(24784) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9561 external link
Biochem/physiol Actions
Inhibitor of Na+/H+ antiport.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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