2-(4-methoxyphenyl)-2-(methylamino)acetic acid

• ChemBase ID: 144169
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: CNC(c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: CNC(c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C10H13NO3/c1-11-9(10(12)13)7-3-5-8(14-2)6-4-7/h3-6,9,11H,1-2H3,(H,12,13)
• InChIKey: DUNREJCWEJQCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(methylamino)acetic acid
• IUPAC Traditional name: (4-methoxyphenyl)(methylamino)acetic acid
• Synonyms: (4-Methoxyphenyl)(methylamino)acetic acid; (4-methoxyphenyl)(methylamino)acetic acid

Database IDs

• CAS Number: 91012-98-5
• MDL Number: MFCD08060076
• PubChem SID: 162238386
• PubChem CID: 13573017

CALCULATED PROPERTIES

• Acid pKa: 1.5199277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4074423
• LogD (pH = 7.4): -1.4095862
• Log P: -1.4074769
• Molar Refractivity: 51.5991 cm^3
• Polarizability: 20.413229 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13NO3

DETAILS

Sigma Aldrich - CBR00130

Other Notes
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