1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol; oxalic acid

• ChemBase ID: 121477
• Molecular Formular: C12H15Cl2NO5
• Molecular Mass: 324.1572
• Monoisotopic Mass: 323.03272795
• SMILES: c1(c(Cl)cccc1Cl)CNCC(O)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CNCc1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C10H13Cl2NO.C2H2O4/c1-7(14)5-13-6-8-9(11)3-2-4-10(8)12;3-1(4)2(5)6/h2-4,7,13-14H,5-6H2,1H3;(H,3,4)(H,5,6)
• InChIKey: MXGMUOUUWMVFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol; oxalic acid
• Synonyms: 1-((2,6-dichlorobenzyl)amino)propan-2-ol oxalate

Database IDs

• PubChem SID: 162215830
• PubChem CID: 51051845

CALCULATED PROPERTIES

• Acid pKa: 15.296023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.030589858
• LogD (pH = 7.4): 1.7636706
• Log P: 2.466157
• Molar Refractivity: 59.6267 cm^3
• Polarizability: 23.597713 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2