2-amino-1-(2-methoxyphenyl)ethan-1-ol; oxalic acid

• ChemBase ID: 76392
• Molecular Formular: C11H15NO6
• Molecular Mass: 257.2399
• Monoisotopic Mass: 257.08993721
• SMILES: O=C(O)C(=O)O.NCC(c1c(cccc1)OC)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccccc1OC)O
• InChI: InChI=1S/C9H13NO2.C2H2O4/c1-12-9-5-3-2-4-7(9)8(11)6-10;3-1(4)2(5)6/h2-5,8,11H,6,10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: BQKUTBDFHBVVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-methoxyphenyl)ethan-1-ol; oxalic acid
• IUPAC Traditional name: 2-amino-1-(2-methoxyphenyl)ethanol; oxalic acid
• Synonyms: 2-hydroxy-2-(2-methoxyphenyl)ethylamine oxalate

Database IDs

• MDL Number: MFCD04117771
• PubChem SID: 162041297
• PubChem CID: 17749881

CALCULATED PROPERTIES

• Acid pKa: 13.885655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6093473
• LogD (pH = 7.4): -1.3409587
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.666475 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true