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14663-23-1 molecular structure
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sodium 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione

ChemBase ID: 798515
Molecular Formular: C14H10N4NaO5+
Molecular Mass: 337.24277
Monoisotopic Mass: 337.05488872
SMILES and InChIs

SMILES:
[Na+].O=C1CN(C(=O)N1)/N=C/c1oc(cc1)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C1CN(C(=O)N1)/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-].[Na+]
InChI:
InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/b15-7+;
InChIKey:
KSRLIXGNPXAZHD-HAZZGOGXSA-N

Cite this record

CBID:798515 http://www.chembase.cn/molecule-798515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
IUPAC Traditional name
sodium dantrolene
Synonyms
1-((5-(p-nitrophenyl)furfurylidene)amino)-hydantoin sodium salt
CAS Number
14663-23-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11432 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11432 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.23309  H Acceptors
H Donor LogD (pH = 5.5) 1.2556924 
LogD (pH = 7.4) 1.197701  Log P 1.2564855 
Molar Refractivity 77.8703 cm3 Polarizability 29.878029 Å3
Polar Surface Area 118.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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