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

• ChemBase ID: 228337
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: C(=O)(c1cc(c(cc1)OCC)OCC)NCC(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H17NO5/c1-3-18-10-6-5-9(7-11(10)19-4-2)13(17)14-8-12(15)16/h5-7H,3-4,8H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: BLZLYGKTIGLOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-diethoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,4-diethoxyphenyl)formamido]acetic acid
• Synonyms: (3,4-Diethoxy-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD03965302
• PubChem SID: 164284247
• PubChem CID: 2386145

CALCULATED PROPERTIES

• Acid pKa: 2.9434192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5900613
• LogD (pH = 7.4): -2.557119
• Log P: 0.9238189
• Molar Refractivity: 68.5413 cm^3
• Polarizability: 26.161327 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 122°C
• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%