2-[(3,4,5-triethoxyphenyl)formamido]acetic acid

• ChemBase ID: 233358
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: c1(c(cc(C(=O)NCC(=O)O)cc1OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H21NO6/c1-4-20-11-7-10(15(19)16-9-13(17)18)8-12(21-5-2)14(11)22-6-3/h7-8H,4-6,9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: SISIZEYKBBNLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,5-triethoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,4,5-triethoxyphenyl)formamido]acetic acid
• Synonyms: [(3,4,5-triethoxybenzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00405581
• PubChem SID: 164289268
• PubChem CID: 2113358

CALCULATED PROPERTIES

• Acid pKa: 2.8215647
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4991591
• LogD (pH = 7.4): -2.3693635
• Log P: 1.1229556
• Molar Refractivity: 79.7531 cm^3
• Polarizability: 30.540741 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%