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1189924-28-4 molecular structure
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N-(15N2)carbamimidoyl-2-(2,6-dichlorophenyl)ethan(15N)amide

ChemBase ID: 169789
Molecular Formular: C9H9Cl2N3O
Molecular Mass: 250.06614153
Monoisotopic Mass: 249.0067268
SMILES and InChIs

SMILES:
c1(cccc(c1CC(=O)[15NH][13C](=[15NH])[15NH2])Cl)Cl
Canonical SMILES:
O=C(Cc1c(Cl)cccc1Cl)[15NH][13C](=[15NH])[15NH2]
InChI:
InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)/i9+1,12+1,13+1,14+1
InChIKey:
INJOMKTZOLKMBF-DATIIYMNSA-N

Cite this record

CBID:169789 http://www.chembase.cn/molecule-169789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(15N2)carbamimidoyl-2-(2,6-dichlorophenyl)ethan(15N)amide
IUPAC Traditional name
N-(15N2)carbamimidoyl-2-(2,6-dichlorophenyl)ethan(15N)amide
Synonyms
N-(Aminoiminomethyl)-2,6-dichlorobenzeneacetamide-13C, 15N3
N-Amidino-2-(2,6-dichlorophenyl)acetamide-13C, 15N3
[(2,6-Dichlorophenyl)acetyl]guanidine-13C,15N3
Guanfascine-13C,15N3
Guarfacine-13C, 15N3
Guanfacine-13C, 15N3
CAS Number
1189924-28-4
PubChem SID
162263921
PubChem CID
46780454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G816002 external link Add to cart
PubChem 46780454 external link
Data Source Data ID Price
TRC
G816002 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.937506  H Acceptors
H Donor LogD (pH = 5.5) 0.58233494 
LogD (pH = 7.4) 1.666594  Log P 1.7370318 
Molar Refractivity 69.6341 cm3 Polarizability 22.76446 Å3
Polar Surface Area 78.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Unstable in methanol solution expand Show data source
Apperance
White Solid expand Show data source
Melting Point
208-211°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G816002 external link
Centrally acting α-adrenoceptor agonist. Antihypertensive.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Urosevic, D., et al.: Br. J. Pharmacol., 142, 609 (2004)
  • • Remko, M., et al.: Bioorg. Med. Chem., 14, 1715 (2004)
  • • Nikolic, K., et al.: Bioorg. Med. Chem., 16, 7134 (2008).
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PATENTS

PATENTS

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INTERNET

INTERNET

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