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

• ChemBase ID: 76391
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: O=C(O)C(=O)O.NCC(c1c(cccc1)C)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccccc1C)O
• InChI: InChI=1S/C9H13NO.C2H2O4/c1-7-4-2-3-5-8(7)9(11)6-10;3-1(4)2(5)6/h2-5,9,11H,6,10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: UGJZLXGXDCDGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117772
• PubChem SID: 162041296
• PubChem CID: 17749883

CALCULATED PROPERTIES

• Acid pKa: 14.140705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9555995
• LogD (pH = 7.4): -0.7462108
• Log P: 0.9821007
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 17.927422 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant