hydrogen dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine chloride

• ChemBase ID: 815848
• Molecular Formular: C13H22ClN4O3S-
• Molecular Mass: 349.85678
• Monoisotopic Mass: 349.11011426
• SMILES: [Cl-].CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.[Cl-]
• InChI: InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/p-1/b13-9+
• InChIKey: GGWBHVILAJZWKJ-KJEVSKRMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine chloride
• IUPAC Traditional name: hydrogen ranitidine chloride
• Synonyms: RANITIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 56131-49-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5419332
• LogD (pH = 7.4): 0.22836117
• Log P: 0.99077845
• Molar Refractivity: 94.1488 cm^3
• Polarizability: 32.323387 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%