[(2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanyl]methanimidamide; methanesulfonic acid

• ChemBase ID: 154968
• Molecular Formular: C17H21N3O6S2
• Molecular Mass: 427.49514
• Monoisotopic Mass: 427.08717741
• SMILES: CS(=O)(=O)O.c1cc(ccc1CCSC(=N)N)OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CS(=O)(=O)O.NC(=N)SCCc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
• InChIKey: WGIKEBHIKKWJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanyl]methanimidamide; methanesulfonic acid
• IUPAC Traditional name: (2-{4-[(4-nitrophenyl)methoxy]phenyl}ethyl)sulfanylmethanimidamide; methanesulfonic acid
• Synonyms: 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1); Carbamimidothioic acid; KB-R7943

Database IDs

• CAS Number: 182004-64-4(freebase)
• MDL Number: MFCD00952138
• PubChem SID: 162249106
• PubChem CID: 9823846

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4150697
• LogD (pH = 7.4): 1.4820982
• Log P: 3.829603
• Molar Refractivity: 102.7966 cm^3
• Polarizability: 34.69438 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: off-white to tan powder

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H17N3O3S·CH3SO3H

DETAILS

Sigma Aldrich - K4144

Biochem/physiol Actions
KB-R7943 inhibits the reversed Na(+)/Ca(2+) exchanger, NCX. In cardiomyocytes, Ca2+ is released from intracellular stores during contraction, and sequestered again during relaxation. NCX is the primary mechanism that prevents Ca2+ overload due to influx of calcium across the plasma membrane.