1H,2H,3H,4H-pyrazino[1,2-a]indole; methanesulfonic acid

• ChemBase ID: 53611
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: n12c(cc3c1cccc3)CNCC2.S(=O)(=O)(O)C
• Canonical SMILES: N1CCn2c(C1)cc1c2cccc1.CS(=O)(=O)O
• InChI: InChI=1S/C11H12N2.CH4O3S/c1-2-4-11-9(3-1)7-10-8-12-5-6-13(10)11;1-5(2,3)4/h1-4,7,12H,5-6,8H2;1H3,(H,2,3,4)
• InChIKey: TZYZUFXTFMZQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-pyrazino[1,2-a]indole; methanesulfonic acid
• IUPAC Traditional name: 1H,2H,3H,4H-pyrazino[1,2-a]indole; methanesulfonic acid
• Synonyms: 1,2,3,4-Tetrahydropyrazino[1,2-a]indole methanesulfonate

Database IDs

• CAS Number: 41838-39-5
• MDL Number: MFCD17676108
• PubChem SID: 162058374
• PubChem CID: 50938270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.159548
• LogD (pH = 7.4): 0.53097916
• Log P: 1.6025089
• Molar Refractivity: 53.1977 cm^3
• Polarizability: 21.863346 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