2-{[(4-methoxyphenyl)methyl]amino}acetic acid

• ChemBase ID: 144355
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: COc1ccc(cc1)CNCC(=O)O
• Canonical SMILES: COc1ccc(cc1)CNCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: QEOHOHDWOLGNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(4-methoxyphenyl)methyl]amino}acetic acid
• Synonyms: N-(4-Methoxybenzyl)glycine; N-(4-methoxybenzyl)glycine

Database IDs

• CAS Number: 20839-78-5
• MDL Number: MFCD03450579
• PubChem SID: 162238570
• PubChem CID: 302090

CALCULATED PROPERTIES

• Acid pKa: 1.4269999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6194452
• LogD (pH = 7.4): -1.6216061
• Log P: -1.6194849
• Molar Refractivity: 51.8538 cm^3
• Polarizability: 20.415098 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13NO3

DETAILS

Sigma Aldrich - CBR01082

Analysis Note
may contain up to 0.5 eq KCl
Other Notes
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Legal Information
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