[2-({5-[(dimethylamino)methyl]furan-2-yl}methanesulfinyl)ethyl][(E)-1-(methylamino)-2-nitroethenyl]amine

• ChemBase ID: 157522
• Molecular Formular: C13H22N4O4S
• Molecular Mass: 330.40318
• Monoisotopic Mass: 330.1361762
• SMILES: CN/C(=C\[N+](=O)[O-])/NCCS(=O)Cc1ccc(o1)CN(C)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCS(=O)Cc1ccc(o1)CN(C)C
• InChI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
• InChIKey: SKHXRNHSZTXSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({5-[(dimethylamino)methyl]furan-2-yl}methanesulfinyl)ethyl][(E)-1-(methylamino)-2-nitroethenyl]amine; dimethyl({5-[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methyl)amine
• IUPAC Traditional name: [2-({5-[(dimethylamino)methyl]furan-2-yl}methanesulfinyl)ethyl][(E)-1-(methylamino)-2-nitroethenyl]amine; dimethyl({5-[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methyl)amine
• Synonyms: N-[2-[[[5-[(Dimethyamino)methyl]-2-furanyl]methyl]sulfinyl]ethyl]-N’-methyl-2-nitro-1,1-ethenediamine; Ranitidine S-Oxide; N-{2-{{{5-[(Dimethylamino)methyl]furan-2-yl}methyl}sulfinyl}ethyl}-N′-methyl-2-nitroethene-1,1-diamine; Ranitidine Related Compound C (USP); Ranitidine impurity C (PhEur); Ranitidine S-oxide

Database IDs

• CAS Number: 73851-70-4
• MDL Number: MFCD08063699
• Beilstein Number: 8395257
• PubChem SID: 162251659
• PubChem CID: 3033889

CALCULATED PROPERTIES

• Acid pKa: 16.62195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.709222
• LogD (pH = 7.4): -1.1206142
• Log P: -0.8262174
• Molar Refractivity: 96.7455 cm^3
• Polarizability: 32.918476 Å^3
• Polar Surface Area: 103.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 37-42/43
• Safety Statements: 22-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334-H335
• GHS Precautionary statements: P261-P280-P342 + P311
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Impurities: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C13H22N4O4S

DETAILS

Toronto Research Chemicals - R120015

A metabolite of Ranitidine (R120000).