sodium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-4,5-dihydro-1H-imidazol-2-olate

• ChemBase ID: 104878
• Molecular Formular: C14H9N4NaO5
• Molecular Mass: 336.23483
• Monoisotopic Mass: 336.04706369
• SMILES: [Na+].[O-]C1=NC(=O)CN1/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1CN(C(=N1)[O-])/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/p-1
• InChIKey: KSRLIXGNPXAZHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-4,5-dihydro-1H-imidazol-2-olate; sodium 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]-4-oxo-4,5-dihydro-1H-imidazol-2-olate
• IUPAC Traditional name: potassium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-5H-imidazol-2-olate; sodium 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]-4-oxo-5H-imidazol-2-olate
• Synonyms: 1-[(5-[p-Nitrophenyl]-furfurylidene)amino]hydantoin; DANTROLENE SODIUM SALT; Dantrolene sodium salt; sodium 1-((5-(4-nitrophenyl)furan-2-yl)methylideneamino)-4-oxo-5h-imidazol-2-olate; 1-[[[5-(4-硝基苯)-2-呋喃基]亚甲基氨基]-2,4-咪唑啉二酮 钠盐; 丹曲林 钠盐

Database IDs

• CAS Number: 14663-23-1; 24868-20-0
• EC Number: 238-706-8
• MDL Number: MFCD00079130
• PubChem SID: 24278823; 162092194
• PubChem CID: 6604100

CALCULATED PROPERTIES

• Acid pKa: 4.5242596
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.60579765
• LogD (pH = 7.4): -1.1652801
• Log P: 1.6239862
• Molar Refractivity: 88.7423 cm^3
• Polarizability: 29.72238 Å^3
• Polar Surface Area: 124.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS: MU3875000
• German water hazard class: 2
• Safety Statements: 22-24/25

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02157521

Inhibits intracellular calcium release.

Sigma Aldrich - D9175

Biochem/physiol Actions
肌浆网 Ca2+ 释放的抑制剂；肌肉松弛剂。

Sigma Aldrich - D5160

Biochem/physiol Actions
肌浆网 Ca2+ 释放的抑制剂；肌肉松弛剂。