1H-indol-5-ylmethanamine; oxalic acid

• ChemBase ID: 33881
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c12c([nH]cc1)ccc(c2)CN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H10N2.C2H2O4/c10-6-7-1-2-9-8(5-7)3-4-11-9;3-1(4)2(5)6/h1-5,11H,6,10H2;(H,3,4)(H,5,6)
• InChIKey: YOEDMMDVJVTJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-5-ylmethanamine; oxalic acid
• IUPAC Traditional name: 1H-indol-5-ylmethanamine; oxalic acid
• Synonyms: 1H-Indol-5-ylmethylamine oxalate

Database IDs

• MDL Number: MFCD11983591
• PubChem SID: 160997188
• PubChem CID: 46736929

CALCULATED PROPERTIES

• Acid pKa: 16.408659
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7805681
• LogD (pH = 7.4): -0.77186704
• Log P: 1.1977762
• Molar Refractivity: 45.6179 cm^3
• Polarizability: 19.00787 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false