3-(aminomethyl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 119872
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CN
• Canonical SMILES: NCC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C11H13NO4/c1-14-7-4-3-6-8(5-12)16-11(13)9(6)10(7)15-2/h3-4,8H,5,12H2,1-2H3
• InChIKey: JIRTYXPBFWHBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(aminomethyl)-6,7-dimethoxy-3H-2-benzofuran-1-one
• Synonyms: 3-(aminomethyl)-6,7-dimethoxyisobenzofuran-1(3H)-one

Database IDs

• PubChem SID: 162108237
• PubChem CID: 3060596

CALCULATED PROPERTIES

• Acid pKa: 14.825014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3282325
• LogD (pH = 7.4): -0.8282356
• Log P: 0.47539082
• Molar Refractivity: 57.1843 cm^3
• Polarizability: 22.456528 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds