3-(ethoxycarbonyl)anilinium methanesulfonate

• ChemBase ID: 129975
• Molecular Formular: C10H14NO5S
• Molecular Mass: 260.28686
• Monoisotopic Mass: 260.05926855
• SMILES: [NH2+]c1cccc(C(=O)OCC)c1.CS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C.CCOC(=O)c1cccc(c1)[NH2+]
• InChI: InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
• InChIKey: FQZJYWMRQDKBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)anilinium methanesulfonate
• IUPAC Traditional name: 3-(ethoxycarbonyl)anilinium methanesulfonate
• Synonyms: Metacaine; Tricaine; MS-222; Finquel; TMS; Tricaine mesylate

Database IDs

• CAS Number: 886-86-2
• PubChem SID: 162224261
• PubChem CID: 13454; 261501
• ATC CODE: QN01AX93
• Wikipedia Title: Tricaine_mesylate

CALCULATED PROPERTIES

• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5035464
• LogD (pH = 7.4): 1.5045915
• Log P: 1.5046048
• Molar Refractivity: 57.7631 cm^3
• Polarizability: 18.02131 Å^3

PROPERTIES

Physical Property

• Melting Point: 149.5°C (301.1°F)