1-N,1-N-dimethylbenzene-1,4-diamine; oxalic acid

• ChemBase ID: 180148
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: C(=O)(C(=O)O)O.c1(N(C)C)ccc(N)cc1
• Canonical SMILES: CN(c1ccc(cc1)N)C.OC(=O)C(=O)O
• InChI: InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: KBIWNQVZKHSHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethylbenzene-1,4-diamine; oxalic acid
• IUPAC Traditional name: dimethyl-p-phenylenediamine; oxalic acid
• Synonyms: N,N-Dimethyl-1,4-phenylenediamine oxalate

Database IDs

• CAS Number: 62778-12-5
• PubChem SID: 164236058
• PubChem CID: 90565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.047667995
• LogD (pH = 7.4): 1.1568817
• Log P: 1.2523637
• Molar Refractivity: 45.187 cm^3
• Polarizability: 16.303928 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true