2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid

• ChemBase ID: 116813
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: c1(C(C(=O)O)N)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N)Br
• InChI: InChI=1S/C9H10BrNO3/c1-14-7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)
• InChIKey: GCRUCIXWROVKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: amino(5-bromo-2-methoxyphenyl)acetic acid
• Synonyms: amino(5-bromo-2-methoxyphenyl)acetic acid; 2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD02662392
• PubChem SID: 162102436
• PubChem CID: 4553155

CALCULATED PROPERTIES

• Acid pKa: 0.8515178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8629805
• LogD (pH = 7.4): -0.915669
• Log P: -0.8625056
• Molar Refractivity: 54.4473 cm^3
• Polarizability: 21.501526 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Partition Coefficient: -0.82173
• Hydrophobicity(logP): -0.773

Product Information

• Purity: 95%; 95+%