1,3-dimethyl 4-aminobenzene-1,3-dicarboxylate

• ChemBase ID: 77884
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: Nc1ccc(cc1C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(=O)OC)N
• InChI: InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5H,11H2,1-2H3
• InChIKey: QWENMFNFBJHLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 4-aminobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 4-aminobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 4-aminobenzene-1,3-dicarboxylate; Methyl 2-amino-5-(methoxycarbonyl)benzoate; Dimethyl 4-aminoisophthalate

Database IDs

• CAS Number: 63746-12-3
• MDL Number: MFCD12674801
• PubChem SID: 162042727
• PubChem CID: 11095854

CALCULATED PROPERTIES

• Acid pKa: 17.102041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8012676
• LogD (pH = 7.4): 1.8012737
• Log P: 1.8012738
• Molar Refractivity: 54.809 cm^3
• Polarizability: 20.36941 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant