12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid

• ChemBase ID: 53614
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3NCC2.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.Cc1ccc2c(c1)c1CCCC3c1n2CCN3
• InChI: InChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
• InChIKey: PVUYTBQAVAYLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid
• IUPAC Traditional name: methanesulfonic acid; pirlindole
• Synonyms: 8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino-[3,2,1-jk]carbazole methanesulfonate

Database IDs

• CAS Number: 60762-57-4
• MDL Number: MFCD00407230
• PubChem SID: 162058377
• PubChem CID: 2829432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20114201
• LogD (pH = 7.4): 1.8169626
• Log P: 3.1047232
• Molar Refractivity: 70.4207 cm^3
• Polarizability: 28.33594 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false