Home > Compound List > Compound details
1166-01-4 molecular structure
click picture or here to close

2,4-diamino-5-chloro-N-{N-[(3,4-dichlorophenyl)methyl]carbamimidoyl}benzamide hydrochloride

ChemBase ID: 153679
Molecular Formular: C15H15Cl4N5O
Molecular Mass: 423.1245
Monoisotopic Mass: 421.00307085
SMILES and InChIs

SMILES:
c1cc(c(cc1CNC(=N)NC(=O)c1cc(c(cc1N)N)Cl)Cl)Cl.Cl
Canonical SMILES:
N=C(NC(=O)c1cc(Cl)c(cc1N)N)NCc1ccc(c(c1)Cl)Cl.Cl
InChI:
InChI=1S/C15H14Cl3N5O.ClH/c16-9-2-1-7(3-10(9)17)6-22-15(21)23-14(24)8-4-11(18)13(20)5-12(8)19;/h1-5H,6,19-20H2,(H3,21,22,23,24);1H
InChIKey:
MYIBROUZWVGGJQ-UHFFFAOYSA-N

Cite this record

CBID:153679 http://www.chembase.cn/molecule-153679.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diamino-5-chloro-N-{N-[(3,4-dichlorophenyl)methyl]carbamimidoyl}benzamide hydrochloride
IUPAC Traditional name
2,4-diamino-5-chloro-N-{N-[(3,4-dichlorophenyl)methyl]carbamimidoyl}benzamide hydrochloride
Synonyms
L-594,881
3′,4′-Dichlorobenzamil hydrochloride
CAS Number
1166-01-4
MDL Number
MFCD03839362
PubChem SID
24278390
162247818
PubChem CID
16219284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D8190 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.64759  H Acceptors
H Donor LogD (pH = 5.5) 2.8850522 
LogD (pH = 7.4) 3.3445287  Log P 3.3551416 
Molar Refractivity 109.1755 cm3 Polarizability 36.32675 Å3
Polar Surface Area 117.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble30 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
yellow solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H12N7OCl3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8190 external link
Biochem/physiol Actions
Inhibits Na+/Ca2+ exchanger, Na+ transport and sarcoplasmic reticulum Ca2+ release channels.

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