methyl 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylate

• ChemBase ID: 13036
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: O1CCOc2c1cc(c(c2)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cc2OCCOc2cc1N
• InChI: InChI=1S/C10H11NO4/c1-13-10(12)6-4-8-9(5-7(6)11)15-3-2-14-8/h4-5H,2-3,11H2,1H3
• InChIKey: FOTPSTARXZXRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylate
• IUPAC Traditional name: methyl 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylate
• Synonyms: 7-Amino-2,3-dihydro-benzo[1,4]dioxine-6-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03724048
• PubChem SID: 160976343
• PubChem CID: 3146109

CALCULATED PROPERTIES

• Acid pKa: 19.776352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3106656
• LogD (pH = 7.4): 1.3109261
• Log P: 1.3109293
• Molar Refractivity: 53.7411 cm^3
• Polarizability: 20.264196 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false