5-(2-aminoethyl)benzene-1,2,4-triol

• ChemBase ID: 128775
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1c(c(cc(c1O)O)O)CCN
• Canonical SMILES: NCCc1cc(O)c(cc1O)O
• InChI: InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
• InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)benzene-1,2,4-triol
• IUPAC Traditional name: hydroxydopamine
• Synonyms: Oxidopamine

Database IDs

• CAS Number: 1199-18-4
• PubChem SID: 162223079
• PubChem CID: 4624
• CHEMBL: 337702
• Chemspider ID: 4463
• KEGG ID: D05294
• Unique Ingredient Identifier: 8HW4YBZ748
• Wikipedia Title: Oxidopamine

CALCULATED PROPERTIES

• Acid pKa: 9.851313
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.499224
• LogD (pH = 7.4): -1.4791086
• Log P: -0.1539932
• Molar Refractivity: 45.2291 cm^3
• Polarizability: 17.294378 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true