1-N,1-N,6-trimethylbenzene-1,3-diamine; bis(oxalic acid)

• ChemBase ID: 12468
• Molecular Formular: C13H18N2O8
• Molecular Mass: 330.29062
• Monoisotopic Mass: 330.10631555
• SMILES: c1c(c(cc(c1)N)N(C)C)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.Nc1ccc(c(c1)N(C)C)C
• InChI: InChI=1S/C9H14N2.2C2H2O4/c1-7-4-5-8(10)6-9(7)11(2)3;2*3-1(4)2(5)6/h4-6H,10H2,1-3H3;2*(H,3,4)(H,5,6)
• InChIKey: MBSBONAGYCFBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N,6-trimethylbenzene-1,3-diamine; bis(oxalic acid)
• IUPAC Traditional name: 1-N,1-N,6-trimethylbenzene-1,3-diamine; bis(oxalic acid)
• Synonyms: 4,N-*3*,N-*3*-Trimethyl-benzene-1,3-diamine dioxalate

Database IDs

• MDL Number: MFCD09800615
• PubChem SID: 160975775
• PubChem CID: 45074795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3664099
• LogD (pH = 7.4): 1.7575786
• Log P: 1.7657851
• Molar Refractivity: 50.2282 cm^3
• Polarizability: 18.070887 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false