(5-methoxy-1H-indol-2-yl)methanamine; methanesulfonic acid

• ChemBase ID: 143946
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: COc1ccc2c(c1)cc([nH]2)CN.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.COc1ccc2c(c1)cc([nH]2)CN
• InChI: InChI=1S/C10H12N2O.CH4O3S/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10;1-5(2,3)4/h2-5,12H,6,11H2,1H3;1H3,(H,2,3,4)
• InChIKey: FYZYLSTUADOSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1H-indol-2-yl)methanamine; methanesulfonic acid
• IUPAC Traditional name: (5-methoxy-1H-indol-2-yl)methanamine; methanesulfonic acid
• Synonyms: 1-(5-Methoxy-1H-indol-2-yl)methanamine methanesulfonate

Database IDs

• MDL Number: MFCD11841207
• PubChem SID: 162238163
• PubChem CID: 45595254

CALCULATED PROPERTIES

• Acid pKa: 15.99982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9514731
• LogD (pH = 7.4): -0.65699047
• Log P: 0.9601061
• Molar Refractivity: 51.9586 cm^3
• Polarizability: 21.457739 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H16N2O4S

DETAILS

Sigma Aldrich - CBR00596

Other Notes
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