2-{1-[(2-hydroxyethyl)amino]ethyl}phenol; oxalic acid

• ChemBase ID: 23973
• Molecular Formular: C12H17NO6
• Molecular Mass: 271.26648
• Monoisotopic Mass: 271.10558727
• SMILES: c1(c(cccc1)O)C(NCCO)C.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCNC(c1ccccc1O)C
• InChI: InChI=1S/C10H15NO2.C2H2O4/c1-8(11-6-7-12)9-4-2-3-5-10(9)13;3-1(4)2(5)6/h2-5,8,11-13H,6-7H2,1H3;(H,3,4)(H,5,6)
• InChIKey: WTODSZOWCUXMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-hydroxyethyl)amino]ethyl}phenol; oxalic acid
• IUPAC Traditional name: 2-{1-[(2-hydroxyethyl)amino]ethyl}phenol; oxalic acid
• Synonyms: 2-[1-(2-Hydroxy-ethylamino)-ethyl]-phenol oxalate

Database IDs

• MDL Number: MFCD09997568
• PubChem SID: 160987280
• PubChem CID: 46735905

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.1711302
• LogD (pH = 7.4): -0.9327363
• Log P: -0.114207536
• Molar Refractivity: 51.998 cm^3
• Polarizability: 20.438547 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.285741
• H Acceptors: 3
• H Donor: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false