2-(2-methyl-1H-indol-3-yl)ethan-1-amine; oxalic acid

• ChemBase ID: 293060
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: Cc1[nH]c2c(c1CCN)cccc2.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H14N2.C2H2O4/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8;3-1(4)2(5)6/h2-5,13H,6-7,12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: OZWLLJOHFQKSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: oxalic acid; α-methyl-3-indoleethanamine
• Synonyms: 2-(2-Methyl-1H-indol-3-yl)ethanamine oxalate

Database IDs

• CAS Number: 859040-56-5
• MDL Number: MFCD04967111
• PubChem SID: 180678591
• PubChem CID: 6917142

CALCULATED PROPERTIES

• Acid pKa: 17.285955
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3212371
• LogD (pH = 7.4): -0.5795234
• Log P: 1.6859988
• Molar Refractivity: 55.5226 cm^3
• Polarizability: 22.53342 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%