4-benzyl 1-methyl 2-aminobenzene-1,4-dicarboxylate

• ChemBase ID: 292471
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: COC(=O)c1c(N)cc(cc1)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1N)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H15NO4/c1-20-16(19)13-8-7-12(9-14(13)17)15(18)21-10-11-5-3-2-4-6-11/h2-9H,10,17H2,1H3
• InChIKey: YZHCNYAMKJUPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl 1-methyl 2-aminobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 4-benzyl 1-methyl 2-aminobenzene-1,4-dicarboxylate
• Synonyms: 4-Benzyl 1-methyl 2-aminoterephthalate

Database IDs

• CAS Number: 330807-53-9
• PubChem SID: 180678002
• PubChem CID: 10779477

CALCULATED PROPERTIES

• Acid pKa: 17.846272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5257382
• LogD (pH = 7.4): 3.5257468
• Log P: 3.5257468
• Molar Refractivity: 79.4216 cm^3
• Polarizability: 29.906439 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%