Home > Compound List > Compound details
161804-20-2(anhydrous) molecular structure
click picture or here to close

3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide hydrate hydrochloride

ChemBase ID: 134263
Molecular Formular: C13H17Cl2N7O2
Molecular Mass: 374.22578
Monoisotopic Mass: 373.08207818
SMILES and InChIs

SMILES:
c1ccc(cc1)CNC(=N)NC(=O)c1c(nc(c(n1)Cl)N)N.O.Cl
Canonical SMILES:
N=C(NC(=O)c1nc(Cl)c(nc1N)N)NCc1ccccc1.O.Cl
InChI:
InChI=1S/C13H14ClN7O.ClH.H2O/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;1H2
InChIKey:
YAJQRPFIYXRNKS-UHFFFAOYSA-N

Cite this record

CBID:134263 http://www.chembase.cn/molecule-134263.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide hydrate hydrochloride
IUPAC Traditional name
3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide hydrate hydrochloride
Synonyms
N-(Benzylamidino)-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride hydrate
Benzamil hydrochloride hydrate
CAS Number
161804-20-2(anhydrous)
PubChem SID
162228540
24278262
PubChem CID
71308783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B2417 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.414232  H Acceptors
H Donor LogD (pH = 5.5) 1.2208074 
LogD (pH = 7.4) 1.5015334  Log P 1.5066501 
Molar Refractivity 96.5684 cm3 Polarizability 30.824873 Å3
Polar Surface Area 142.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
methanol: soluble10 mg/mL expand Show data source
Apperance
yellow solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... SCNN1A(6337), SCNN1B(6338), SCNN1D(6339), SCNN1G(6340)mouse ... Scnn1a(20276), Scnn1b(20277), Scnn1d(140501), Scnn1g(20278)rat ... Scnn1a(25122), Scnn1b(24767), Scnn1g(24768) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B2417 external link
Biochem/physiol Actions
Selective and potent blocker of Na+/H+ and Na+/Ca2+ channels
Other Notes
Nω-Benzyl derivative of amiloride.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle