2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetic acid

• ChemBase ID: 307270
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(C(=O)O)N(C)C)cc2c(OCO2)cc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)O)C
• InChI: InChI=1S/C11H13NO4/c1-12(2)10(11(13)14)7-3-4-8-9(5-7)16-6-15-8/h3-5,10H,6H2,1-2H3,(H,13,14)
• InChIKey: OYCPFYDYHYAJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl(dimethylamino)acetic acid
• Synonyms: 1,3-benzodioxol-5-yl(dimethylamino)acetic acid

Database IDs

• CAS Number: 1103977-07-6
• MDL Number: MFCD09864317

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.502422
• LogD (pH = 7.4): -1.5109303
• Log P: -1.5023631
• Molar Refractivity: 56.1975 cm^3
• Polarizability: 22.23614 Å^3
• Polar Surface Area: 59.0 Å^2