1H-indol-2-ylmethanamine; methanesulfonic acid

• ChemBase ID: 89953
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: [nH]1c2c(cccc2)cc1CN.S(=O)(=O)(C)O
• Canonical SMILES: CS(=O)(=O)O.NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2.CH4O3S/c10-6-8-5-7-3-1-2-4-9(7)11-8;1-5(2,3)4/h1-5,11H,6,10H2;1H3,(H,2,3,4)
• InChIKey: JTFXLRDQYSVMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-2-ylmethanamine; methanesulfonic acid
• IUPAC Traditional name: 1H-indol-2-ylmethanamine; methanesulfonic acid; 1H-indol-2-ylmethanamine mesylate
• Synonyms: (1H-indol-2-ylmethyl)amine methanesulfonate; 2-(Aminomethyl)-1H-indole methanesulphonate

Database IDs

• MDL Number: MFCD03756929
• PubChem SID: 162076808
• PubChem CID: 44119630

CALCULATED PROPERTIES

• Acid pKa: 15.670902
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7858034
• LogD (pH = 7.4): -0.4693597
• Log P: 1.1177773
• Molar Refractivity: 45.4954 cm^3
• Polarizability: 19.009245 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant