3-(2-azaniumylethyl)-5-hydroxy-1H-indol-1-ium oxalate

• ChemBase ID: 112071
• Molecular Formular: C12H13N2O5
• Molecular Mass: 265.24202
• Monoisotopic Mass: 265.08244653
• SMILES: [O-]C(=O)C(=O)[O-].[NH3+]CCc1c[nH+]c2c1cc(O)cc2
• Canonical SMILES: [O-]C(=O)C(=O)[O-].[NH3+]CCc1c[nH+]c2c1cc(O)cc2
• InChI: InChI=1S/C10H12N2O.C2H2O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;3-1(4)2(5)6/h1-2,5-6,12-13H,3-4,11H2;(H,3,4)(H,5,6)
• InChIKey: VTBOICJSERLVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-azaniumylethyl)-5-hydroxy-1H-indol-1-ium oxalate
• IUPAC Traditional name: 3-(2-aminioethyl)-5-hydroxy-1H-indol-1-ium oxalate ion
• Synonyms: SEROTONIN HYDROGEN OXALATE

Database IDs

• CAS Number: 3036-16-6
• EC Number: 221-233-6
• PubChem SID: 162097333
• PubChem CID: 134525

CALCULATED PROPERTIES

• Acid pKa: 9.428376
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -1.8241756
• LogD (pH = 7.4): -1.0816716
• Log P: 0.481548
• Molar Refractivity: 75.0315 cm^3
• Polarizability: 20.2941 Å^3
• Polar Surface Area: 64.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222420

MP Biomedicals Rare Chemical collection