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

• ChemBase ID: 119221
• Molecular Formular: C12H15NO6
• Molecular Mass: 269.2506
• Monoisotopic Mass: 269.08993721
• SMILES: c1(c(cc(C(=O)NCC(=O)O)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(=O)O
• InChI: InChI=1S/C12H15NO6/c1-17-8-4-7(12(16)13-6-10(14)15)5-9(18-2)11(8)19-3/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: LPQDWMLZTWHXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,5-trimethoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,4,5-trimethoxyphenyl)formamido]acetic acid
• Synonyms: 2-(3,4,5-trimethoxybenzamido)acetic acid; [(3,4,5-trimethoxybenzoyl)amino]acetic acid

Database IDs

• CAS Number: 40915-27-3
• MDL Number: MFCD00089486
• PubChem SID: 162107425
• PubChem CID: 221611

CALCULATED PROPERTIES

• Acid pKa: 2.9352412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.468706
• LogD (pH = 7.4): -3.4292629
• Log P: 0.052531686
• Molar Refractivity: 65.5073 cm^3
• Polarizability: 25.074648 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.139

Product Information

• Purity: 95%