2-[(3-methoxy-4-methylphenyl)formamido]acetic acid

• ChemBase ID: 279920
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1cc(c(cc1)C)OC)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1C)C(=O)NCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-7-3-4-8(5-9(7)16-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
• InChIKey: JGTOVLGNABPVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxy-4-methylphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-methoxy-4-methylphenyl)formamido]acetic acid
• Synonyms: [(3-methoxy-4-methylbenzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD08445069
• PubChem SID: 164335830
• PubChem CID: 16228490

CALCULATED PROPERTIES

• Acid pKa: 3.5181093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0929686
• LogD (pH = 7.4): -2.4886043
• Log P: 0.8812956
• Molar Refractivity: 57.6221 cm^3
• Polarizability: 21.711033 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%