1,2-dimethyl 4-aminobenzene-1,2-dicarboxylate

• ChemBase ID: 284766
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(C(=O)OC)ccc(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)ccc1C(=O)OC
• InChI: InChI=1S/C10H11NO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,11H2,1-2H3
• InChIKey: NTBHQNDXAJXRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 4-aminobenzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 4-aminophthalate
• Synonyms: 1,2-dimethyl 4-aminobenzene-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD00017197
• PubChem SID: 180670297
• PubChem CID: 95886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1512284
• LogD (pH = 7.4): 1.1512733
• Log P: 1.1512738
• Molar Refractivity: 54.809 cm^3
• Polarizability: 20.371202 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%