2-amino-1-(3,4-dichlorophenyl)ethan-1-ol; oxalic acid

• ChemBase ID: 76263
• Molecular Formular: C10H11Cl2NO5
• Molecular Mass: 296.10404
• Monoisotopic Mass: 295.00142782
• SMILES: O=C(O)C(=O)O.Clc1cc(ccc1Cl)C(O)CN
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C8H9Cl2NO.C2H2O4/c9-6-2-1-5(3-7(6)10)8(12)4-11;3-1(4)2(5)6/h1-3,8,12H,4,11H2;(H,3,4)(H,5,6)
• InChIKey: DMDRATFMNKMMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-dichlorophenyl)ethan-1-ol; oxalic acid
• IUPAC Traditional name: 2-amino-1-(3,4-dichlorophenyl)ethanol; oxalic acid
• Synonyms: 2-hydroxy-2-(3,4-dichlorophenyl)ethylamine oxalate

Database IDs

• MDL Number: MFCD04117769
• PubChem SID: 162041170
• PubChem CID: 17749879

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.015144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2528715
• LogD (pH = 7.4): -0.01470313
• Log P: 1.6767687
• Molar Refractivity: 50.1035 cm^3
• Polarizability: 19.951385 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3